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Compound Detail

CHEMBL1172329

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Cc1ccc(N(SC(Cl)(Cl)Cl)S(=O)(=O)c2cc(Cl)sc2Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1172329
Phase Preclinical
Structure Type MOL
InChI Key PKAHLRVRIDTYNC-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

471.7
MW (Da)
6.53
ALogP
4
HBA
0
HBD
37.4
PSA (Ų)
0.38
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C12H8Cl5NO2S3
MW 471.67
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -1.26

Activity Summary

IC50 11 meas. best 6.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protein kinase Pfmrk
CHEMBL4090
 IC50 6.52 6.52 300.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.16 6.16 700.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 4.98 4.98 10500.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 4.94 4.94 11500.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 4.75 4.75 18000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.67 4.67 21200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.6 4.6 24900.0 1
MCF7
CHEMBL387
 IC50 4.52 4.52 30100.0 1
RAW264.7
CHEMBL612557
 IC50 4.41 4.41 39300.0 1
DU-145
CHEMBL613508
 IC50 4.28 4.28 53000.0 1
LoVo
CHEMBL614721
 IC50 4.15 4.15 70300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protein kinase Pfmrk IC50 = 300.0 nM 6.52 Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ... 20627564
Cyclin-dependent kinase 7/ cyclin H IC50 = 700.0 nM 6.16 Inhibition of human CDK7/Cyclin H/MAT1 20627564
Cyclin-dependent kinase 1/cyclin B1 IC50 = 10500.0 nM 4.98 Inhibition of human CDK1/cyclin B 20627564
Cyclin-dependent kinase 2/cyclin A IC50 = 11500.0 nM 4.94 Inhibition of human CDK2/Cyclin A 20627564
CDK6/cyclin D1 IC50 = 18000.0 nM 4.75 Inhibition of human CDK6/Cyclin D1 20627564
Plasmodium falciparum IC50 = 21200.0 nM 4.67 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass... 20627564
NON-PROTEIN TARGET IC50 = 24900.0 nM 4.6 Cytotoxicity against human Hs578 cells after 24 hrs by MTT assay 20627564
MCF7 IC50 = 30100.0 nM 4.52 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 20627564
RAW264.7 IC50 = 39300.0 nM 4.41 Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay 20627564
DU-145 IC50 = 53000.0 nM 4.28 Cytotoxicity against human DU145 cells after 24 hrs by MTT assay 20627564
LoVo IC50 = 70300.0 nM 4.15 Cytotoxicity against human LoVo 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