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Compound Detail

CHEMBL456799

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O=C1C(=O)N(Cc2cn(CCF)nn2)c2ccc(S(=O)(=O)N3CCC[C@H]3COc3ccc(F)cc3F)cc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL456799
Phase Preclinical
Structure Type MOL
InChI Key XBILASWQSBQTIV-KRWDZBQOSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

549.5
MW (Da)
2.49
ALogP
8
HBA
0
HBD
114.7
PSA (Ų)
0.38
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H22F3N5O5S
MW 549.53
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.81

Activity Summary

IC50 4 meas. best 9.3
EC50 3 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 EC50 9.3 7.735 0.5 2
Caspase-3
CHEMBL2334
 IC50 9.3 8.635 0.5 2
Caspase-7
CHEMBL3468
 EC50 8.66 8.66 2.2 1
Caspase-7
CHEMBL3468
 IC50 7.94 7.94 11.6 1
Caspase-6
CHEMBL3308
 IC50 5.35 5.35 4425.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 EC50 = 0.5 nM 9.3 Inhibition of human recombinant caspase 3 assessed as accumulation of 7-amino-4-... 19049429
Caspase-3 IC50 = 0.5 nM 9.3 Inhibition of caspase 3 using Ac-DEVD-AFC fluorogenic substrate 21324681
Caspase-7 EC50 = 2.2 nM 8.66 Inhibition of human recombinant caspase 7 assessed as accumulation of 7-amino-4-... 19049429
Caspase-3 IC50 = 10.8 nM 7.97 Inhibition of human caspase 3 by fluorometric assay 21441025
Caspase-7 IC50 = 11.6 nM 7.94 Inhibition of caspase 7 by fluorometric assay 21441025
Caspase-3 EC50 = 680.0 nM 6.17 Inhibition of staurosporine induced activation of caspase 3 activation in human ... 21441025
Caspase-6 IC50 = 4425.0 nM 5.35 Inhibition of caspase 6 by fluorometric assay 21441025

Literature References

PubMed DOI Target Context # Activities
19049429 10.1021/jm801107u Caspase-3 2
21441025 10.1016/j.bmcl.2011.03.015 Caspase-3 2
19049429 10.1021/jm801107u Caspase-7 1
19049429 10.1021/jm801107u Caspase-1 1
19049429 10.1021/jm801107u Caspase-6 1
19049429 10.1021/jm801107u Caspase-8 1
19049429 10.1021/jm801107u No relevant target 1
21324681 10.1016/j.bmcl.2011.01.110 Caspase-3 1
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