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Compound Detail

CHEMBL370012

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O=C1C(=O)N(Cc2ccc(F)nc2)c2ccc(S(=O)(=O)N3CC[C@H]3COc3ccccc3)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL370012
Phase Preclinical
Structure Type MOL
InChI Key UITSDZFHHJSHNP-KRWDZBQOSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

481.5
MW (Da)
2.79
ALogP
6
HBA
0
HBD
96.9
PSA (Ų)
0.38
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H20FN3O5S
MW 481.51
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.23

Activity Summary

IC50 3 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.96 7.96 10.9 2
Caspase-7
CHEMBL3468
 IC50 7.77 7.77 17.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 IC50 = 10.9 nM 7.96 Inhibitory activity against caspase 3 using Ac-DEVD-AMC substrate 16302804
Caspase-3 IC50 = 10.96 nM 7.96 Inhibition of caspase3 22503362
Caspase-7 IC50 = 17.0 nM 7.77 Inhibitory activity against caspase 7 using Ac-DEVD-AMC substrate 16302804

Literature References

PubMed DOI Target Context # Activities
16302804 10.1021/jm0506625 Caspase-1 1
16302804 10.1021/jm0506625 Caspase-3 1
16302804 10.1021/jm0506625 Caspase-6 1
16302804 10.1021/jm0506625 Caspase-7 1
16302804 10.1021/jm0506625 Caspase-8 1
22503362 10.1016/j.bmc.2012.03.041 Caspase-3 1

Data from ChEMBL 36 via Core Engine