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Compound Detail

CHEMBL517427

NILVADIPINE
🧪 Phase III
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🧪 Phase III
COC(=O)C1=C(C#N)NC(C)=C(C(=O)OC(C)C)C1c1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL517427
Name NILVADIPINE
Phase Phase III
Structure Type MOL
InChI Key FAIIFDPAEUKBEP-UHFFFAOYSA-N

Known Names

CL 287,389 CL-287,389 CL-287389 Dl-nilvadipine Escor FK 235 FK-235 FR-34235 Nilvadipine Nilvadipino Nivadil Nivadip +5 more
4
Targets
7
Activities
2
Assay Types
9
PK Parameters
20
Publications
17
Known Names
2
Indications
1
Mechanisms

Molecular Properties

385.4
MW (Da)
2.46
ALogP
8
HBA
1
HBD
131.6
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Racemic

Flags

Natural Product
USAN Stem -dipine; -pine
USAN Year 1985

Extended Properties

Molecular Formula C19H19N3O6
MW 385.38
Aromatic Rings 1
Heavy Atoms 28
NP-Likeness -0.99

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Voltage-gated L-type calcium channel blocker BLOCKER Voltage-gated L-type calcium channel ✓ ✓

Indications

Alzheimer Disease Cardiovascular Diseases

ATC Classification

C08CA10
nilvadipine
Level 1: CARDIOVASCULAR SYSTEM
Level 2: CALCIUM CHANNEL BLOCKERS

Activity Summary

EC50 5 meas. best 6.05
IC50 2 meas. best 8.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Voltage-gated L-type calcium channel
CHEMBL2095177
 IC50 8.98 8.98 1.0 1
Nuclear receptor subfamily 1 group I member 2
CHEMBL3401
 EC50 6.05 5.83 890.0 4
Nuclear receptor subfamily 1 group I member 2
CHEMBL2146315
 EC50 4.98 4.98 10500.0 1
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 4.75 4.75 18000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 94.0 mL.min-1.kg-1 Rattus norvegicus
CL 15.3 mL.min-1.kg-1 Canis lupus familiaris
CL 20.0 mL.min-1.kg-1 Homo sapiens
CL 204.7 mL.min-1.g-1 Homo sapiens
F 20.0 % Homo sapiens
T1/2 40.0 hr -
T1/2 2.0 hr -
T1/2 83.33 hr -
T1/2 0.825 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Voltage-gated L-type calcium channel IC50 = 1.04 nM 8.98 Inhibition of [3H]nitrendipine binding to L-type calcium channels of rat cerebra... 2552119
Nuclear receptor subfamily 1 group I member 2 EC50 = 890.0 nM 6.05 Competitive binding affinity to human PXR LBD (111 to 434) by TR-FRET assay 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 1400.0 nM 5.85 Activation of PXR in human cryopreserved hepatocytes assessed as induction of CY... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 1900.0 nM 5.72 Activation of human PXR expressed in human HepG2 (DPX-2) cells assessed as induc... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 2000.0 nM 5.7 Activation of human PXR expressed in human HepG2 (DPX-2) cells after 24 hrs by l... 20966043
Nuclear receptor subfamily 1 group I member 2 EC50 = 10500.0 nM 4.98 Activation of rat PXR expressed in human HepG2 cells after 24 hrs by luciferase ... 20966043
ATP-dependent translocase ABCB1 IC50 = 18000.0 nM 4.75 TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical... 12128170

Literature References

PubMed DOI Target Context # Activities
15646539 10.1016/s0399-8320(04)95062-2 Unchecked 11
20966043 10.1124/dmd.110.035105 Nuclear receptor subfamily 1 group I member 2 9
15646539 10.1016/s0399-8320(04)95062-2 NON-PROTEIN TARGET 8
- 10.6019/CHEMBL4495565 SARS-CoV-2 4
37468498 10.1038/s41467-023-40064-9 Nuclear receptor subfamily 1 group I member 2 3
34095840 10.1039/d0md00097c Unchecked 2
2552119 10.1021/jm00130a029 Canis familiaris 2
- 10.6019/CHEMBL4495564 Replicase polyprotein 1ab 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
37468498 10.1038/s41467-023-40064-9 Gamma-aminobutyric acid receptor subunit alpha-1 2
37468498 10.1038/s41467-023-40064-9 Type-1 angiotensin II receptor 2
37468498 10.1038/s41467-023-40064-9 5-hydroxytryptamine receptor 1A 2
37468498 10.1038/s41467-023-40064-9 Mu-type opioid receptor 2
19168354 10.1016/j.bmcl.2008.12.105 Unchecked 2
10602692 10.1021/jm991030j Homo sapiens 2
10602692 10.1021/jm991030j Canis familiaris 2
10602692 10.1021/jm991030j Rattus norvegicus 2
10891117 10.1021/jm0000564 ADMET 2
10891117 10.1021/jm0000564 No relevant target 2
37468498 10.1038/s41467-023-40064-9 Muscarinic acetylcholine receptor M2 2

Data from ChEMBL 36 via Core Engine