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Compound Detail

CHEMBL1762351

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

Basic Information

ChEMBL ID CHEMBL1762351
Phase Preclinical
Structure Type MOL
InChI Key SVBRVLOFXVNEPG-QHCPKHFHSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

582.6
MW (Da)
4.01
ALogP
7
HBA
0
HBD
102.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H31FN2O7S
MW 582.65
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -1.20

Activity Summary

IC50 2 meas. best 7.96
EC50 1 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 IC50 7.96 7.96 10.9 1
Caspase-7
CHEMBL3468
 IC50 7.92 7.92 11.9 1
Caspase-3
CHEMBL2334
 EC50 5.77 5.77 1690.0 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 Inhibition of human caspase 3 by fluorometric assay 21441025
Caspase-7 IC50 = 11.9 nM 7.92 Inhibition of caspase 7 by fluorometric assay 21441025
Caspase-3 EC50 = 1690.0 nM 5.77 Inhibition of staurosporine induced activation of caspase 3 activation in human ... 21441025

Literature References

PubMed DOI Target Context # Activities
21441025 10.1016/j.bmcl.2011.03.015 Caspase-3 2
21441025 10.1016/j.bmcl.2011.03.015 Caspase-1 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-6 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-7 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-8 1

Data from ChEMBL 36 via Core Engine