CHEMBL5222802
SMILES | CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1 |
InChIKey | IWBMAAUPHUCYCI-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 5 |
Hydrogen bond donors | 4 |
Rotatable bonds | 8 |
Molecular weight (Da) | 313.2 |
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 |
D5 | DRD5 | Human | Dopamine | A | pKd | 9.62 | 9.62 | 9.62 | ChEMBL |
H4 | HRH4 | Human | Histamine | A | pKd | 7.8 | 7.8 | 7.8 | ChEMBL |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKd | 9.7 | 9.7 | 9.7 | ChEMBL |
H2 | HRH2 | Human | Histamine | A | pKi | 8.52 | 8.52 | 8.52 | ChEMBL |
H2 | HRH2 | Human | Histamine | A | pKd | 7.91 | 7.91 | 7.91 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKd | 10.28 | 10.28 | 10.28 | ChEMBL |
β1 | ADRB1 | Human | Adrenoceptors | A | pKd | 10.12 | 10.12 | 10.12 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pKi | 5.19 | 5.19 | 5.19 | ChEMBL |
H1 | HRH1 | Human | Histamine | A | pKd | 8.35 | 8.35 | 8.35 | ChEMBL |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKd | 9.92 | 9.92 | 9.92 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pKd | 10.11 | 10.11 | 10.11 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pKd | 9.6 | 9.6 | 9.6 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pKd | 9.22 | 9.22 | 9.22 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKi | 5.61 | 5.61 | 5.61 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKd | 9.64 | 9.64 | 9.64 | ChEMBL |
H3 | HRH3 | Human | Histamine | A | pKd | 8.52 | 8.52 | 8.52 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKd | 10.0 | 10.0 | 10.0 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pKd | 10.15 | 10.15 | 10.15 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKd | 9.77 | 9.77 | 9.77 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKd | 10.59 | 10.59 | 10.59 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pKi | 6.1 | 6.1 | 6.1 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKd | 10.1 | 10.1 | 10.1 | ChEMBL |
μ | OPRM | Human | Opioid | A | pKd | 10.05 | 10.05 | 10.05 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKd | 10.83 | 10.83 | 10.83 | ChEMBL |
D2 | DRD2 | Human | Dopamine | A | pKi | 5.02 | 5.02 | 5.02 | ChEMBL |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
D5 | DRD5 | Human | Dopamine | A | pEC50 | 4.46 | 4.46 | 4.46 | ChEMBL |
H2 | HRH2 | Human | Histamine | A | pEC50 | 6.63 | 7.49 | 8.24 | ChEMBL |
D4 | DRD4 | Human | Dopamine | A | pEC50 | 5.65 | 5.65 | 5.65 | ChEMBL |
α1A | ADA1A | Human | Adrenoceptors | A | pEC50 | 5.45 | 5.45 | 5.45 | ChEMBL |
α2A | ADA2A | Human | Adrenoceptors | A | pEC50 | 5.31 | 5.31 | 5.31 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pEC50 | 5.88 | 5.88 | 5.88 | ChEMBL |
β2 | ADRB2 | Human | Adrenoceptors | A | pEC50 | 4.2 | 4.2 | 4.2 | ChEMBL |
D3 | DRD3 | Human | Dopamine | A | pEC50 | 5.55 | 5.55 | 5.55 | ChEMBL |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pEC50 | 4.49 | 4.49 | 4.49 | ChEMBL |
μ | OPRM | Human | Opioid | A | pEC50 | 5.47 | 5.47 | 5.47 | ChEMBL |