N-desmethylclozapine
SMILES | Clc1ccc2c(c1)NC(=c1c(=N2)cccc1)N1CCNCC1 |
InChIKey | HESZUPIXRNZIOI-UHFFFAOYSA-N |
Chemical properties
Hydrogen bond acceptors | 4 |
Hydrogen bond donors | 2 |
Rotatable bonds | 1 |
Molecular weight (Da) | 312.1 |
Drug properties
Molecular type | Small molecule |
Endogenous/Surrogate | Surrogate |
Approved drug | No |
Bioactivities
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 7.29 | 7.29 | 7.29 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.54 | 6.54 | 6.54 | ChEMBL |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.05 | 7.05 | 7.05 | ChEMBL |
D1 | DRD1 | Human | Dopamine | A | pKi | 7.1 | 7.1 | 7.1 | ChEMBL |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.6 | 6.6 | 6.6 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.22 | 7.22 | 7.22 | ChEMBL |
5-HT7 | 5HT7R | Rat | 5-Hydroxytryptamine | A | pKi | 7.83 | 7.83 | 7.83 | PDSP Ki database |
D2 | DRD2 | Human | Dopamine | A | pKi | 6.94 | 7.0 | 7.05 | PDSP Ki database |
D4 | DRD4 | Human | Dopamine | A | pKi | 6.99 | 7.28 | 7.7 | PDSP Ki database |
D3 | DRD3 | Human | Dopamine | A | pKi | 6.82 | 6.82 | 6.82 | PDSP Ki database |
5-HT1A | 5HT1A | Human | 5-Hydroxytryptamine | A | pKi | 7.86 | 7.86 | 7.86 | PDSP Ki database |
5-HT1B | 5HT1B | Human | 5-Hydroxytryptamine | A | pKi | 6.39 | 6.39 | 6.39 | PDSP Ki database |
5-HT1E | 5HT1E | Human | 5-Hydroxytryptamine | A | pKi | 6.41 | 6.41 | 6.41 | PDSP Ki database |
5-HT2A | 5HT2A | Human | 5-Hydroxytryptamine | A | pKi | 7.96 | 7.96 | 7.96 | PDSP Ki database |
5-HT2B | 5HT2B | Human | 5-Hydroxytryptamine | A | pKi | 8.55 | 8.55 | 8.55 | PDSP Ki database |
5-HT6 | 5HT6R | Human | 5-Hydroxytryptamine | A | pKi | 7.94 | 7.94 | 7.94 | PDSP Ki database |
5-HT7 | 5HT7R | Human | 5-Hydroxytryptamine | A | pKi | 7.22 | 7.22 | 7.22 | PDSP Ki database |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pKi | 7.17 | 7.17 | 7.17 | PDSP Ki database |
M2 | ACM2 | Human | Acetylcholine (muscarinic) | A | pKi | 6.38 | 6.38 | 6.38 | PDSP Ki database |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pKi | 6.77 | 6.77 | 6.77 | PDSP Ki database |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pKi | 7.45 | 7.45 | 7.45 | PDSP Ki database |
α1B | ADA1B | Human | Adrenoceptors | A | pKi | 7.07 | 7.07 | 7.07 | PDSP Ki database |
α1D | ADA1D | Human | Adrenoceptors | A | pKi | 6.98 | 6.98 | 6.98 | PDSP Ki database |
α2A | ADA2A | Human | Adrenoceptors | A | pKi | 6.86 | 6.86 | 6.86 | PDSP Ki database |
α2C | ADA2C | Human | Adrenoceptors | A | pKi | 6.93 | 6.93 | 6.93 | PDSP Ki database |
β1 | ADRB1 | Human | Adrenoceptors | A | pKi | 5.2 | 5.2 | 5.2 | PDSP Ki database |
β2 | ADRB2 | Human | Adrenoceptors | A | pKi | 5.33 | 5.33 | 5.33 | PDSP Ki database |
D1 | DRD1 | Human | Dopamine | A | pKi | 7.84 | 7.84 | 7.84 | PDSP Ki database |
H1 | HRH1 | Human | Histamine | A | pKi | 8.47 | 8.47 | 8.47 | PDSP Ki database |
H2 | HRH2 | Human | Histamine | A | pKi | 6.46 | 6.46 | 6.46 | PDSP Ki database |
H4 | HRH4 | Human | Histamine | A | pKi | 5.99 | 5.99 | 5.99 | PDSP Ki database |
δ | OPRD | Human | Opioid | A | pKi | 6.89 | 6.89 | 6.89 | PDSP Ki database |
κ | OPRK | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
μ | OPRM | Human | Opioid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
CB2 | CNR2 | Human | Cannabinoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
EP3 | PE2R3 | Human | Prostanoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
D3 | DRD3 | Rat | Dopamine | A | pKi | 6.63 | 6.63 | 6.63 | PDSP Ki database |
CB1 | CNR1 | Rat | Cannabinoid | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
5-HT2C | 5HT2C | Rat | 5-Hydroxytryptamine | A | pKi | 7.92 | 7.92 | 7.92 | PDSP Ki database |
5-HT1D | 5HT1D | Human | 5-Hydroxytryptamine | A | pKi | 6.32 | 6.32 | 6.32 | PDSP Ki database |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pKi | 7.02 | 7.02 | 7.02 | PDSP Ki database |
α2B | ADA2B | Human | Adrenoceptors | A | pKi | 7.02 | 7.02 | 7.02 | PDSP Ki database |
D2 | DRD2 | Human | Dopamine | A | pKi | 6.31 | 6.31 | 6.31 | ChEMBL |
D5 | DRD5 | Human | Dopamine | A | pKi | 6.55 | 6.55 | 6.55 | PDSP Ki database |
V2 | V2R | Human | Vasopressin and oxytocin | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
5-HT6 | 5HT6R | Rat | 5-Hydroxytryptamine | A | pKi | 8.03 | 8.03 | 8.03 | PDSP Ki database |
H3 | HRH3 | Guinea pig | Histamine | A | pKi | 5.0 | 5.0 | 5.0 | PDSP Ki database |
Receptor | Activity | Source | |||||||
---|---|---|---|---|---|---|---|---|---|
GTP | Uniprot | Species | Family | Class | Type | Min | Avg | Max | Database |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pIC50 | 7.3 | 7.3 | 7.3 | Guide to Pharmacology |
M1 | ACM1 | Rat | Acetylcholine (muscarinic) | A | pIC50 | 6.8 | 6.8 | 6.8 | Guide to Pharmacology |
M5 | ACM5 | Human | Acetylcholine (muscarinic) | A | pEC50 | 6.77 | 6.77 | 6.77 | ChEMBL |
M4 | ACM4 | Human | Acetylcholine (muscarinic) | A | pEC50 | 6.4 | 6.4 | 6.4 | ChEMBL |
M3 | ACM3 | Human | Acetylcholine (muscarinic) | A | pEC50 | 6.17 | 6.17 | 6.17 | ChEMBL |
M1 | ACM1 | Human | Acetylcholine (muscarinic) | A | pEC50 | 6.85 | 7.31 | 7.75 | ChEMBL |