Compound Detail
CHEMBL405355
NIGULDIPINE 🧪 Phase II
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🧪 Phase II
COC(=O)C1=C(C)NC(C)=C(C(=O)OCCCN2CCC(c3ccccc3)(c3ccccc3)CC2)[C@H]1c1cccc([N+](=O)[O-])c1
Basic Information
| ChEMBL ID | CHEMBL405355 |
| Name | NIGULDIPINE |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | SVJMLYUFVDMUHP-XIFFEERXSA-N |
49
Targets
63
Activities
2
Assay Types
0
PK Parameters
20
Publications
3
Known Names
Molecular Properties
609.7
MW (Da)
6.02
ALogP
8
HBA
1
HBD
111.0
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Ki 53 meas. best 9.8
IC50 10 meas. best 6.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Alpha-1A adrenergic receptor CHEMBL229 | Ki | 9.8 | 9.1275 | 0.2 | 4 |
| Alpha-1A adrenergic receptor CHEMBL4892 | Ki | 9.42 | 9.42 | 0.4 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095177 | Ki | 8.34 | 8.34 | 4.6 | 1 |
| Alpha-1A adrenergic receptor CHEMBL319 | Ki | 8.2 | 8.2 | 6.4 | 1 |
| Voltage-dependent L-type calcium channel subunit alpha-1C CHEMBL3762 | Ki | 8.05 | 8.05 | 9.0 | 1 |
| Alpha-1B adrenergic receptor CHEMBL232 | Ki | 7.6 | 7.09 | 25.0 | 4 |
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 7.56 | 7.56 | 27.8 | 1 |
| Alpha-1D adrenergic receptor CHEMBL326 | Ki | 7.08 | 7.08 | 82.4 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 7.05 | 7.05 | 89.7 | 1 |
| Alpha-1D adrenergic receptor CHEMBL223 | Ki | 7.0 | 6.86 | 100.0 | 2 |
| Mu-type opioid receptor CHEMBL233 | Ki | 6.89 | 6.89 | 128.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.55 | 6.55 | 279.6 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 6.53 | 6.53 | 294.9 | 1 |
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 6.5 | 6.5 | 313.0 | 1 |
| Sigma intracellular receptor 2 CHEMBL4105907 | Ki | 6.49 | 6.49 | 327.6 | 1 |
| Alpha-2C adrenergic receptor CHEMBL1916 | Ki | 6.49 | 6.4667 | 322.1 | 3 |
| Sigma non-opioid intracellular receptor 1 CHEMBL287 | Ki | 6.49 | 6.49 | 320.4 | 1 |
| Kappa-type opioid receptor CHEMBL237 | Ki | 6.46 | 6.46 | 346.9 | 1 |
| 5-hydroxytryptamine receptor 1B CHEMBL1898 | Ki | 6.44 | 6.44 | 365.6 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.43 | 6.43 | 370.4 | 1 |
| Alpha-1B adrenergic receptor CHEMBL315 | Ki | 6.42 | 6.42 | 379.9 | 1 |
| Delta-type opioid receptor CHEMBL236 | Ki | 6.4 | 6.4 | 399.4 | 1 |
| Alpha-2B adrenergic receptor CHEMBL1942 | Ki | 6.38 | 6.345 | 420.0 | 2 |
| 5-hydroxytryptamine receptor 5A CHEMBL3426 | Ki | 6.37 | 6.37 | 430.5 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.37 | 6.37 | 424.7 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Ki | 6.28 | 6.0367 | 530.0 | 3 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.27 | 6.27 | 538.5 | 1 |
| Sodium-dependent dopamine transporter CHEMBL238 | Ki | 6.23 | 6.23 | 590.6 | 1 |
| ATP-dependent translocase ABCB1 CHEMBL4302 | IC50 | 6.15 | 6.15 | 708.0 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Ki | 6.14 | 6.14 | 717.6 | 1 |
| Sodium-dependent noradrenaline transporter CHEMBL222 | Ki | 6.07 | 6.07 | 857.2 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 6.06 | 6.06 | 878.0 | 1 |
| Sodium-dependent serotonin transporter CHEMBL228 | Ki | 6.06 | 6.06 | 862.1 | 1 |
| Translocator protein CHEMBL5742 | Ki | 6.02 | 6.02 | 952.9 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Ki | 5.91 | 5.91 | 1242.5 | 1 |
| Adrenergic receptor alpha-2 CHEMBL2093864 | Ki | 5.79 | 5.79 | 1611.0 | 1 |
| 5-hydroxytryptamine receptor 2C CHEMBL225 | Ki | 5.73 | 5.73 | 1854.8 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.67 | 5.67 | 2135.5 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Ki | 5.67 | 5.67 | 2148.1 | 1 |
| Adenosine receptor A3 CHEMBL256 | Ki | 5.55 | 5.55 | 2800.0 | 3 |
| Sphingosine 1-phosphate receptor 1 CHEMBL4333 | IC50 | 5.55 | 5.55 | 2835.6 | 1 |
| Psychosine receptor CHEMBL3714081 | IC50 | 5.51 | 5.51 | 3081.4 | 1 |
| G-protein coupled receptor 183 CHEMBL3259470 | IC50 | 5.49 | 5.49 | 3249.8 | 1 |
| N-formyl peptide receptor 3 CHEMBL5646 | IC50 | 5.46 | 5.46 | 3436.2 | 1 |
| Glucose-dependent insulinotropic receptor CHEMBL5652 | IC50 | 5.46 | 5.46 | 3437.8 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | IC50 | 5.43 | 5.43 | 3743.1 | 1 |
| fMet-Leu-Phe receptor CHEMBL3359 | IC50 | 5.42 | 5.42 | 3845.2 | 1 |
| Apelin receptor CHEMBL1628481 | IC50 | 5.4 | 5.4 | 4007.7 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | IC50 | 5.36 | 5.36 | 4407.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | U2OS | 345 |
| - | 10.6019/CHEMBL4689842 | HEK-293T | 345 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 345 |
| 18024584 | 10.1073/pnas.0709695104 | H4 | 13 |
| - | 10.6019/CHEMBL5209801 | Alpha-2A adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Apelin receptor | 5 |
| - | 10.6019/CHEMBL5209801 | CX3C chemokine receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Sphingosine 1-phosphate receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | Type-1 angiotensin II receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Glucose-dependent insulinotropic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Beta-2 adrenergic receptor | 5 |
| - | 10.6019/CHEMBL5209801 | C5a anaphylatoxin chemotactic receptor 1 | 5 |
| - | 10.6019/CHEMBL5209801 | N-formyl peptide receptor 2 | 5 |
| - | 10.6019/CHEMBL5209801 | Free fatty acid receptor 4 | 5 |
| - | 10.6019/CHEMBL5209801 | Glucagon-like peptide 1 receptor | 5 |
| - | 10.6019/CHEMBL5209801 | Adhesion G-protein coupled receptor F1 | 5 |
| 16033273 | 10.1021/jm0408969 | Unchecked | 3 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 20739103 | 10.1016/j.ejmech.2010.07.050 | Saccharomyces cerevisiae | 2 |
| 8667368 | 10.1021/jm960069a | Alpha-1A adrenergic receptor | 2 |
Data from ChEMBL 36 via Core Engine