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Compound Detail

CHEMBL1298

NORVERAPAMIL
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COc1ccc(CCNCCCC(C#N)(c2ccc(OC)c(OC)c2)C(C)C)cc1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1298
Name NORVERAPAMIL
Phase Preclinical
Structure Type MOL
InChI Key UPKQNCPKPOLASS-UHFFFAOYSA-N

Known Names

Norverapamil (6%)
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
1
Known Names

Molecular Properties

440.6
MW (Da)
4.75
ALogP
6
HBA
1
HBD
72.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C26H36N2O4
MW 440.58
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.05

Activity Summary

Ki 4 meas. best 5.68
IC50 3 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ATP-dependent translocase ABCB1
CHEMBL4302
 IC50 6.52 5.98 300.0 3
Cytochrome P450 3A4
CHEMBL340
 Ki 5.68 5.3 2110.0 3
Cytochrome P450 3A5
CHEMBL3019
 Ki 5.34 5.34 4530.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ATP-dependent translocase ABCB1 IC50 = 300.0 nM 6.52 TP_TRANSPORTER: inhibition of Digoxin transepithelial transport (basal to apical... 10773005
ATP-dependent translocase ABCB1 IC50 = 900.0 nM 6.05 TP_TRANSPORTER: inhibition of Daunorubicin efflux in NIH-3T3-G185 cells 11743742
Cytochrome P450 3A4 Ki = 2110.0 nM 5.68 Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone... 16248836
ATP-dependent translocase ABCB1 IC50 = 4240.0 nM 5.37 Concentration required for 50% inhibition at binding site of human P-Glycoprotei... 12477351
Cytochrome P450 3A5 Ki = 4530.0 nM 5.34 Mechanism based inhibition of human cytochrome P450 3A5 using expressed CYP3A5 c... 16248836
Cytochrome P450 3A4 Ki = 5890.0 nM 5.23 Mechanism based inhibition of human cytochrome P450 3A4 measured by testosterone... 16248836
Cytochrome P450 3A4 Ki = 10300.0 nM 4.99 Mechanism based inhibition of human cytochrome P450 3A4 using expressed CYP3A4 c... 16248836

Literature References

PubMed DOI Target Context # Activities
16248836 10.2174/138920005774330639 Cytochrome P450 3A4 6
24894561 10.1016/j.bmcl.2014.05.022 Mycobacterium tuberculosis 4
16248836 10.2174/138920005774330639 Cytochrome P450 3A5 2
10773005 - ATP-dependent translocase ABCB1 2
12477351 10.1021/jm020941h ATP-dependent translocase ABCB1 1
12477351 10.1021/jm020941h No relevant target 1
11743742 10.1021/tx010125x ATP-dependent translocase ABCB1 1

Data from ChEMBL 36 via Core Engine