Molecule Details
| InChIKey | SVJMLYUFVDMUHP-XIFFEERXSA-N |
|---|---|
| Compound Name | Niguldipine |
| Canonical SMILES | COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1 |
| Clinical Status | Data-mined Candidate |
| Targets (Human+Pathogen) | 26 |
| Pfam Stratification | Cross-Family |
| Avg pChEMBL | 6.54 |
| Source | ChEMBL;BindingDB |
2D Structure
Activity Profile
DrugBank Annotations
| DrugBank ID | DB09239 |
|---|---|
| Drug Name | Niguldipine |
| CAS Number | 113165-32-5 |
| Groups | experimental |
| ATC Codes | nan |
| Description | Niguldipine is a calcium channel blocker drug (CCB) with a1-adrenergic antagonist properties. |
Categories: Adrenergic Antagonists Adrenergic alpha-1 Receptor Antagonists Adrenergic alpha-Antagonists Agents causing hyperkalemia Antiarrhythmic agents Antihypertensive Agents Antineoplastic Agents Bradycardia-Causing Agents Calcium Channel Blockers Calcium-Regulating Hormones and Agents Cardiovascular Agents Cytochrome P-450 CYP3A Substrates Cytochrome P-450 CYP3A4 Substrates Cytochrome P-450 Substrates Membrane Transport Modulators P-glycoprotein inhibitors Potential QTc-Prolonging Agents Pyridines QTc Prolonging Agents Vasodilating Agents
Cross-references: BindingDB: 50453799 ChEBI: 103931 CHEMBL405355 ChemSpider: 54630 PubChem:60602 PubChem:310265142 Wikipedia: Niguldipine ZINC: ZINC000100001967
Target Activities (26)
| Target | Gene | Organism | Category | Pfam | pChEMBL | Type | Source |
|---|---|---|---|---|---|---|---|
| P35348 | ADRA1A | Homo sapiens | Human | PF00001 | 9.8 | Ki | ChEMBL;BindingDB |
| P35368 | ADRA1B | Homo sapiens | Human | PF00001 | 7.2 | Ki | ChEMBL;BindingDB |
| P35367 | HRH1 | Homo sapiens | Human | PF00001 | 7.0 | Ki | ChEMBL |
| P35372 | OPRM1 | Homo sapiens | Human | PF00001 | 6.9 | Ki | ChEMBL |
| P25100 | ADRA1D | Homo sapiens | Human | PF00001 | 6.7 | Ki | ChEMBL;BindingDB |
| P14416 | DRD2 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL |
| P34969 | HTR7 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL |
| Q5BJF2 | TMEM97 | Homo sapiens | Human | PF05241 | 6.5 | Ki | ChEMBL |
| Q99720 | SIGMAR1 | Homo sapiens | Human | PF04622 | 6.5 | Ki | ChEMBL |
| P18825 | ADRA2C | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL;BindingDB |
| P41145 | OPRK1 | Homo sapiens | Human | PF00001 | 6.5 | Ki | ChEMBL |
| P28222 | HTR1B | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P21728 | DRD1 | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P41143 | OPRD1 | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P35462 | DRD3 | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P47898 | HTR5A | Homo sapiens | Human | PF00001 | 6.4 | Ki | ChEMBL |
| P18089 | ADRA2B | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| P08908 | HTR1A | Homo sapiens | Human | PF00001 | 6.3 | Ki | ChEMBL |
| Q01959 | SLC6A3 | Homo sapiens | Human | PF00209 | 6.2 | Ki | ChEMBL |
| P08913 | ADRA2A | Homo sapiens | Human | PF00001 | 6.2 | Ki | ChEMBL;BindingDB |
| P08183 | ABCB1 | Homo sapiens | Human | PF00664 PF00005 | 6.2 | IC50 | ChEMBL;BindingDB |
| P08912 | CHRM5 | Homo sapiens | Human | PF00001 | 6.1 | Ki | ChEMBL |
| P23975 | SLC6A2 | Homo sapiens | Human | PF00209 | 6.1 | Ki | ChEMBL |
| P31645 | SLC6A4 | Homo sapiens | Human | PF03491 PF00209 | 6.1 | Ki | ChEMBL |
| P50406 | HTR6 | Homo sapiens | Human | PF00001 | 6.1 | Ki | ChEMBL |
| P30536 | TSPO | Homo sapiens | Human | PF03073 | 6.0 | Ki | ChEMBL |
DrugBank Target Actions (6)
| Target | Gene | Target Name | Action | Type |
|---|---|---|---|---|
| P08684 | CYP3A4 | Cytochrome P450 3A4 | substrate | enzymes |
| P35348 | ADRA1A | Alpha-1A adrenergic receptor | antagonist | targets |
| P25100 | ADRA1D | Alpha-1D adrenergic receptor | inhibitor | targets |
| P35368 | ADRA1B | Alpha-1B adrenergic receptor | inhibitor | targets |
| Q13936 | CACNA1C | Voltage-dependent L-type calcium channel subunit alpha-1C | inhibitor | targets |
| P08183 | ABCB1 | ATP-dependent translocase ABCB1 | inhibitor | transporters |