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Compound Detail

CHEMBL173463

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COC(=O)C1=C(C)N=C(C)/C(=C(/O)OC)C1c1c(-c2ccc(Cl)cc2)noc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL173463
Phase Preclinical
Structure Type MOL
InChI Key KCEFIKWFDPJMGZ-HMMYKYKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

416.9
MW (Da)
4.72
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.57
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21ClN2O5
MW 416.86
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -1.02

Activity Summary

IC50 1 meas. best 5.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.76 5.76 1740.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1740.0 nM 5.76 Inhibition of L-type calcium channel subunits alpha1C, beta1b, and alpha2-delta ... 12502362

Literature References

PubMed DOI Target Context # Activities
12502362 10.1021/jm020354w Unchecked 3

Data from ChEMBL 36 via Core Engine