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Compound Detail

CHEMBL1171972

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Cc1ccc(NS(=O)(=O)c2cc(Cl)sc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171972
Phase Preclinical
Structure Type MOL
InChI Key OQWXAWNHXDPWGS-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

322.2
MW (Da)
4.16
ALogP
3
HBA
1
HBD
46.2
PSA (Ų)
0.92
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9Cl2NO2S2
MW 322.24
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness -2.20

Activity Summary

IC50 11 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase Pfmrk
CHEMBL4090
 IC50 6.22 6.22 600.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.1 6.1 800.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.51 4.51 31000.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 4.5 4.5 31400.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.4 4.4 40200.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 4.31 4.31 49300.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 4.29 4.29 51300.0 1
MCF7
CHEMBL387
 IC50 4.18 4.18 66100.0 1
LoVo
CHEMBL614721
 IC50 4.16 4.16 69300.0 1
RAW264.7
CHEMBL612557
 IC50 4.13 4.13 74700.0 1
DU-145
CHEMBL613508
 IC50 4.09 4.09 81100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase Pfmrk IC50 = 600.0 nM 6.22 Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ... 20627564
Cyclin-dependent kinase 7/ cyclin H IC50 = 800.0 nM 6.1 Inhibition of human CDK7/Cyclin H/MAT1 20627564
Plasmodium falciparum IC50 = 31000.0 nM 4.51 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass... 20627564
Cyclin-dependent kinase 2/cyclin A IC50 = 31400.0 nM 4.5 Inhibition of human CDK2/Cyclin A 20627564
NON-PROTEIN TARGET IC50 = 40200.0 nM 4.4 Cytotoxicity against human Hs578 cells after 24 hrs by MTT assay 20627564
Cyclin-dependent kinase 1/cyclin B1 IC50 = 49300.0 nM 4.31 Inhibition of human CDK1/cyclin B 20627564
CDK6/cyclin D1 IC50 = 51300.0 nM 4.29 Inhibition of human CDK6/Cyclin D1 20627564
MCF7 IC50 = 66100.0 nM 4.18 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 20627564
LoVo IC50 = 69300.0 nM 4.16 Cytotoxicity against human LoVo cells after 24 hrs by MTT assay 20627564
RAW264.7 IC50 = 74700.0 nM 4.13 Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay 20627564
DU-145 IC50 = 81100.0 nM 4.09 Cytotoxicity against human DU145 cells after 24 hrs by MTT assay 20627564

Literature References

PubMed DOI Target Context # Activities
20627564 10.1016/j.bmcl.2010.05.039 Protein kinase Pfmrk 1
20627564 10.1016/j.bmcl.2010.05.039 Cyclin-dependent kinase 7/ cyclin H 1
20627564 10.1016/j.bmcl.2010.05.039 CDK6/cyclin D1 1
20627564 10.1016/j.bmcl.2010.05.039 Cyclin-dependent kinase 1/cyclin B1 1
20627564 10.1016/j.bmcl.2010.05.039 Cyclin-dependent kinase 2/cyclin A 1
20627564 10.1016/j.bmcl.2010.05.039 Plasmodium falciparum 1
20627564 10.1016/j.bmcl.2010.05.039 RAW264.7 1
20627564 10.1016/j.bmcl.2010.05.039 DU-145 1
20627564 10.1016/j.bmcl.2010.05.039 LoVo 1
20627564 10.1016/j.bmcl.2010.05.039 NON-PROTEIN TARGET 1
20627564 10.1016/j.bmcl.2010.05.039 MCF7 1

Data from ChEMBL 36 via Core Engine