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Compound Detail

CHEMBL305545

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O=C1Nc2ccc(S(=O)(=O)N3CCCC3)cc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305545
Phase Preclinical
Structure Type MOL
InChI Key QKCWUYHXHMXOLG-UHFFFAOYSA-N
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

280.3
MW (Da)
0.61
ALogP
4
HBA
1
HBD
83.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H12N2O4S
MW 280.31
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.31

Activity Summary

Ki 4 meas. best 5.85
IC50 3 meas. best 5.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 5.85 5.85 1400.0 1
Caspase-3
CHEMBL2334
 IC50 5.55 5.55 2799.0 3
Caspase-7
CHEMBL3468
 Ki 5.52 5.52 3000.0 1
Caspase-1
CHEMBL4801
 Ki 5.05 5.05 9000.0 1
Caspase-9
CHEMBL2273
 Ki 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 1400.0 nM 5.85 Inhibitory activity against caspase-3 11384246
Caspase-3 IC50 = 2800.0 nM 5.55 Inhibition of recombinant human caspase-3 11384246
Caspase-3 IC50 = 2800.0 nM 5.55 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-3 IC50 = 2798.98 nM 5.55 Inhibition of caspase 3 in human SK-N-SH cells assessed as accumulation of fluor... 19631549
Caspase-7 Ki = 3000.0 nM 5.52 Inhibitory activity against Caspase-7 11384246
Caspase-1 Ki = 9000.0 nM 5.05 Inhibitory activity against caspase-1 11384246
Caspase-9 Ki = 12000.0 nM 4.92 Inhibitory activity against Caspase-9 11384246

Literature References

PubMed DOI Target Context # Activities
11384246 10.1021/jm0100537 Caspase-3 2
19631549 10.1016/j.bmc.2009.06.069 Caspase-3 2
11384246 10.1021/jm0100537 Caspase-1 1
11384246 10.1021/jm0100537 Caspase-2 1
11384246 10.1021/jm0100537 Caspase-4 1
11384246 10.1021/jm0100537 Caspase-6 1
11384246 10.1021/jm0100537 Caspase-7 1
11384246 10.1021/jm0100537 Caspase-8 1
11384246 10.1021/jm0100537 Caspase-9 1

Data from ChEMBL 36 via Core Engine