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Compound Detail

CHEMBL385930

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O=C1C(=O)N(Cc2ccc(OCCBr)cc2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL385930
Phase Preclinical
Structure Type MOL
InChI Key YZZZZAGTJYSDAA-NRFANRHFSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

599.5
MW (Da)
4.42
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27BrN2O6S
MW 599.50
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.09

Activity Summary

IC50 2 meas. best 7.59
Ki 1 meas. best 7.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 7.9 7.9 12.6 1
Caspase-3
CHEMBL2334
 IC50 7.59 7.59 25.6 1
Caspase-7
CHEMBL3468
 IC50 7.38 7.38 42.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 12.6 nM 7.9 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 25.6 nM 7.59 Inhibition of caspase 3 17154501
Caspase-7 IC50 = 42.0 nM 7.38 Inhibition of caspase 7 17154501

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c Caspase-3 2
17154501 10.1021/jm051217c Caspase-1 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-7 1
17154501 10.1021/jm051217c Caspase-8 1

Data from ChEMBL 36 via Core Engine