Biased Signaling Atlas

ERGOTAMINE

Agent/drug
Bioactivity

ERGOTAMINE

SMILES	CN1CC(C(=O)NC2(C)OC3(O)C4CCCN4C(=O)C(Cc4ccccc4)N3C2=O)C=C2c3cccc4[nH]cc(c34)CC21
InChIKey	XCGSFFUVFURLIX-UHFFFAOYSA-N

Chemical Properties

Hydrogen bond acceptors	6
Hydrogen bond donors	3
Rotatable bonds	4
Molecular weight (Da)	581.3

Database connections

PubChem ChEMBL_compound_ids PubChem DrugBank PubChem GPCRdb

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Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

α_1B	ADA1B	Human	Adrenoceptors	A	pKi	5.00	5.00	5.00	PDSP Ki database
α_1B	ADA1B	Rat	Adrenoceptors	A	pKi	8.08	8.08	8.08	Drug Central
α_1D	ADA1D	Human	Adrenoceptors	A	pKi	5.00	5.00	5.00	PDSP Ki database
α_1D	ADA1D	Human	Adrenoceptors	A	pKi	8.07	8.07	8.07	Drug Central
α_2A	ADA2A	Human	Adrenoceptors	A	pKi	6.97	6.97	6.97	PDSP Ki database
α_2A	ADA2A	Human	Adrenoceptors	A	pKi	8.04	8.04	8.04	Drug Central
α_2B	ADA2B	Human	Adrenoceptors	A	pKi	7.05	7.05	7.05	PDSP Ki database
α_2B	ADA2B	Human	Adrenoceptors	A	pKi	8.06	8.06	8.06	Drug Central
α_2C	ADA2C	Human	Adrenoceptors	A	pKi	8.06	8.06	8.06	Drug Central
α_2C	ADA2C	Human	Adrenoceptors	A	pKi	5.00	5.00	5.00	PDSP Ki database
β₁	ADRB1	Human	Adrenoceptors	A	pKi	5.00	5.00	5.00	PDSP Ki database
β₁	ADRB1	Human	Adrenoceptors	A	pKi	8.25	8.25	8.25	Drug Central
β₂	ADRB2	Human	Adrenoceptors	A	pKi	5.00	5.00	5.00	PDSP Ki database
β₂	ADRB2	Human	Adrenoceptors	A	pKi	8.24	8.24	8.24	Drug Central
5-HT_1A	5HT1A	Rat	5-Hydroxytryptamine	A	pKi	8.52	8.52	8.52	PDSP Ki database
5-HT_1A	5HT1A	Human	5-Hydroxytryptamine	A	pKi	9.77	9.77	9.77	PDSP Ki database
5-HT_1A	5HT1A	Human	5-Hydroxytryptamine	A	pKi	8.03	8.03	8.03	Drug Central
5-HT_1B	5HT1B	Rat	5-Hydroxytryptamine	A	pKi	8.69	9.91	10.52	PDSP Ki database
5-HT_1B	5HT1B	Human	5-Hydroxytryptamine	A	pKi	8.33	8.93	9.52	PDSP Ki database
5-HT_1B	5HT1B	Rat	5-Hydroxytryptamine	A	pKi	8.00	8.00	8.00	Drug Central

Showing 1 to 20 of 86 entries

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Receptor					Activity				Source

Protein	Gene	Species	Family	Class	Type	Min	Avg	Max	Database

α_1A	ADA1A	Rat	Adrenoceptors	A	pIC50	8.09	8.09	8.09	Drug Central
5-HT_1A	5HT1A	Rat	5-Hydroxytryptamine	A	pIC50	8.04	8.04	8.04	Drug Central
5-HT_1F	5HT1F	Rat	5-Hydroxytryptamine	A	pIC50	8.14	8.14	8.14	Drug Central
CCK₁	CCKAR	Mouse	Cholecystokinin	A	pIC50	8.35	8.35	8.35	Drug Central
CCK₂	GASR	Mouse	Cholecystokinin	A	pIC50	8.32	8.32	8.32	Drug Central

Showing 1 to 5 of 5 entries

ERGOTAMINE

Drug properties

Molecular type	Small molecule
Physiological/Surrogate	Surrogate
Approved drug	Yes

Distribution across phases (no. indications)

Phase I 9

Phase II 0

Phase III 0

Phase IV 18

Database connections

PubChem ChEMBL_compound_ids PubChem DrugBank PubChem GPCRdb

Sankey plot

Drug Information

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Target					Disease

Gene	Protein	Receptor family	Ligand type	Class	Name	Phase	ICD11	ATC	Association score

5HT1B	5-HT_1B receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.530
5HT1B	5-HT_1B receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.611
5HT1D	5-HT_1D receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.574
5HT1D	5-HT_1D receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.609
5HT1D	5-HT_1D receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Orthostatic hypotension	1	BA21		0.037
5HT2A	5-HT_2A receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.468
5HT2A	5-HT_2A receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.479
5HT2A	5-HT_2A receptor	5-Hydroxytryptamine receptors	Aminergic receptors	A	Orthostatic hypotension	1	BA21		0.002
ADA1A	α_1A-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.582
ADA1A	α_1A-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.584
ADA1A	α_1A-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Orthostatic hypotension	1	BA21		0.583
ADA1B	α_1B-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.582
ADA1B	α_1B-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.585
ADA1B	α_1B-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Orthostatic hypotension	1	BA21		0.583
ADA1D	α_1D-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.582
ADA1D	α_1D-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.587
ADA1D	α_1D-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Orthostatic hypotension	1	BA21		0.592
ADA2A	α_2A-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Headache, not elsewhere classified	4	MB4D		0.564
ADA2A	α_2A-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Migraine, unspecified	4	8A80.Z		0.586
ADA2A	α_2A-adrenoceptor	Adrenoceptors	Aminergic receptors	A	Orthostatic hypotension	1	BA21		0.506

Showing 1 to 20 of 26 entries

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ERGOTAMINE

ERGOTAMINE

Chemical Properties

Database connections

Bioactivities

ERGOTAMINE

Drug properties

Distribution across phases (no. indications)

Database connections

Sankey plot

Drug Information