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Compound Detail

CHEMBL306452

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O=C(O)C[C@H](NC(=O)c1cncc(Br)c1)C(=O)CSCc1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL306452
Phase Preclinical
Structure Type MOL
InChI Key BEZANDXSEWBNME-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

455.3
MW (Da)
3.06
ALogP
5
HBA
2
HBD
96.4
PSA (Ų)
0.60
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H16BrFN2O4S
MW 455.31
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 1200.0 nM 5.92 Inhibitory concentration required against human Caspase-3 12798321

Literature References

PubMed DOI Target Context # Activities
12798321 10.1016/s0960-894x(03)00390-1 Caspase-3 1

Data from ChEMBL 36 via Core Engine