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Compound Detail

CHEMBL369670

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CCOC(=O)C1=C(C)N=C(C)/C(=C(/O)OCC)C1c1c(C)noc1CCc1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL369670
Phase Preclinical
Structure Type MOL
InChI Key KGIZQDZWEFGGDO-DARPEHSRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

517.4
MW (Da)
5.73
ALogP
7
HBA
1
HBD
94.2
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29BrN2O5
MW 517.42
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -0.92

Activity Summary

IC50 1 meas. best 6.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.89 6.89 130.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 130.0 nM 6.89 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