CHEMBL210514
SMILES | COc1nc(NCCCN2CCOCC2)nc(OC)c1NC(=O)c1ccc(Oc2cc3c(cc2C)CCC3(C)C)o1 |
InChIKey | IGTBNUVMBDYPQG-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 10 |
Hydrogen bond donors | 2 |
Rotatable bonds | 11 |
Molecular weight (Da) | 565.3 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Database connections
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pKi | 9.4 | 9.4 | 9.4 | ChEMBL |
PAF | PTAFR | Human | Platelet-activating factor | A | pKi | 5.97 | 5.97 | 5.97 | ChEMBL |
GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pKi | 9.4 | 9.4 | 9.4 | ChEMBL |
AT1 | AGTR1 | Human | Angiotensin | A | pKi | 5.43 | 5.43 | 5.43 | ChEMBL |
H2 | HRH2 | Human | Histamine | A | pKi | 5.91 | 5.91 | 5.91 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 5.43 | 5.43 | 5.43 | ChEMBL |
NK1 | NK1R | Human | Tachykinin | A | pKi | 5.9 | 5.9 | 5.9 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pKi | 5.6 | 5.6 | 5.6 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.79 | 5.79 | 5.79 | ChEMBL |
5-HT2C | 5HT2C | Human | 5-Hydroxytryptamine | A | pKi | 6.02 | 6.02 | 6.02 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 5.38 | 5.38 | 5.38 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 5.93 | 5.93 | 5.93 | ChEMBL |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 6.23 | 6.23 | 6.23 | ChEMBL |
A3 | AA3R | Human | Adenosine | A | pKi | 6.2 | 6.2 | 6.2 | ChEMBL |
κ | OPRK | Human | Opioid | A | pKi | 5.71 | 5.71 | 5.71 | ChEMBL |
μ | OPRM | Human | Opioid | A | pKi | 5.85 | 5.85 | 5.85 | ChEMBL |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 5.76 | 5.76 | 5.76 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
GnRH1 | GNRHR | Rat | Gonadotrophin-releasing hormone | A | pIC50 | 8.06 | 8.06 | 8.06 | ChEMBL |
GnRH1 | GNRHR | Human | Gonadotrophin-releasing hormone | A | pIC50 | 8.48 | 8.48 | 8.48 | ChEMBL |