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Compound Detail

CHEMBL1683178

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COC[C@@H]1CCCN1S(=O)(=O)c1ccc2c(c1)C(=O)C(=O)N2Cc1cn(-c2ccc3c(c2)OCCO3)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1683178
Phase Preclinical
Structure Type MOL
InChI Key DIGPDAZRKPEXJN-SFHVURJKSA-N
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

539.6
MW (Da)
1.57
ALogP
10
HBA
0
HBD
133.2
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25N5O7S
MW 539.57
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.61

Activity Summary

IC50 1 meas. best 7.77
Ki 1 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 7.84 7.84 14.5 1
Caspase-3
CHEMBL2334
 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 Ki = 14.5 nM 7.84 Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate by Lineweaver-Bu... 21324681
Caspase-3 IC50 = 17.0 nM 7.77 Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate 21324681

Literature References

PubMed DOI Target Context # Activities
21324681 10.1016/j.bmcl.2011.01.110 Caspase-3 2

Data from ChEMBL 36 via Core Engine