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Compound Detail

CHEMBL213759

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

Basic Information

ChEMBL ID CHEMBL213759
Phase Preclinical
Structure Type MOL
InChI Key JVKBLHAUEXSZHN-NRFANRHFSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

538.6
MW (Da)
4.00
ALogP
6
HBA
0
HBD
93.2
PSA (Ų)
0.36
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H27FN2O6S
MW 538.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.16

Activity Summary

IC50 11 meas. best 9.52
EC50 1 meas. best 5.35
Ki 1 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Caspase-3
CHEMBL2334
 Ki 9.7 9.7 0.2 1
Caspase-3
CHEMBL2334
 IC50 9.52 8.352 0.3 5
Caspase-7
CHEMBL3468
 IC50 8.23 7.785 5.9 4
Caspase-6
CHEMBL3308
 IC50 5.43 5.43 3700.0 2
Caspase-3
CHEMBL2334
 EC50 5.35 5.35 4500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Caspase-3 Ki = 0.2 nM 9.7 Binding affinity to human caspase 3 17154501
Caspase-3 IC50 = 0.3 nM 9.52 Inhibition of caspase 3 17154501
Caspase-7 IC50 = 5.9 nM 8.23 Inhibition of recombinant human caspase-7 expressed in Escherichia coli using Ac... -
Caspase-3 IC50 = 6.1 nM 8.21 Inhibition of recombinant human caspase-3 expressed in Escherichia coli using Ac... -
Caspase-3 IC50 = 9.7 nM 8.01 Inhibition of human recombinant caspase 3 16891117
Caspase-3 IC50 = 9.7 nM 8.01 Inhibition of human recombinant caspase 3 17585855
Caspase-3 IC50 = 9.772 nM 8.01 Inhibition of caspase3 22503362
Caspase-7 IC50 = 22.4 nM 7.65 Inhibition of caspase 7 17154501
Caspase-7 IC50 = 23.5 nM 7.63 Inhibition of human recombinant caspase 7 16891117
Caspase-7 IC50 = 23.5 nM 7.63 Inhibition of human recombinant caspase 7 17585855
Caspase-6 IC50 = 3700.0 nM 5.43 Inhibition of human recombinant caspase 6 16891117
Caspase-6 IC50 = 3700.0 nM 5.43 Inhibition of human recombinant caspase 6 17585855
Caspase-3 EC50 = 4500.0 nM 5.35 Inhibition of staurosporine induced activation of caspase 3 activation in human ... 21441025

Literature References

PubMed DOI Target Context # Activities
17154501 10.1021/jm051217c Caspase-3 2
17585855 10.1021/jm070506t Caspase-1 1
- 10.1039/C2MD20249B No relevant target 1
- 10.1039/C2MD20249B Caspase-7 1
- 10.1039/C2MD20249B Caspase-8 1
22503362 10.1016/j.bmc.2012.03.041 Caspase-3 1
21441025 10.1016/j.bmcl.2011.03.015 Caspase-3 1
17585855 10.1021/jm070506t No relevant target 1
17585855 10.1021/jm070506t Caspase-8 1
17585855 10.1021/jm070506t Caspase-7 1
17585855 10.1021/jm070506t Caspase-6 1
17585855 10.1021/jm070506t Caspase-3 1
16891117 10.1016/j.bmcl.2006.07.045 Caspase-1 1
17154501 10.1021/jm051217c Caspase-8 1
17154501 10.1021/jm051217c Caspase-7 1
17154501 10.1021/jm051217c Caspase-6 1
17154501 10.1021/jm051217c Caspase-1 1
16891117 10.1016/j.bmcl.2006.07.045 Caspase-8 1
16891117 10.1016/j.bmcl.2006.07.045 Caspase-7 1
16891117 10.1016/j.bmcl.2006.07.045 Caspase-6 1

Data from ChEMBL 36 via Core Engine