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Compound Detail

CHEMBL1171969

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O=S(=O)(Nc1cccc(C(F)(F)F)c1)c1cc(Cl)c(Cl)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1171969
Phase Preclinical
Structure Type MOL
InChI Key SIFZUZIJSUIQHX-UHFFFAOYSA-N
11
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

404.6
MW (Da)
5.47
ALogP
2
HBA
1
HBD
46.2
PSA (Ų)
0.69
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H7Cl3F3NO2S
MW 404.62
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -2.00

Activity Summary

IC50 11 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 7.0 7.0 100.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.7 6.7 200.0 1
Protein kinase Pfmrk
CHEMBL4090
 IC50 6.22 6.22 600.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 5.0 5.0 10000.0 1
Plasmodium falciparum
CHEMBL364
 IC50 4.61 4.61 24700.0 1
DU-145
CHEMBL613508
 IC50 4.36 4.36 44200.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.26 4.26 55100.0 1
CDK6/cyclin D1
CHEMBL2111455
 IC50 4.23 4.23 58800.0 1
MCF7
CHEMBL387
 IC50 4.2 4.2 63800.0 1
LoVo
CHEMBL614721
 IC50 4.19 4.19 65100.0 1
RAW264.7
CHEMBL612557
 IC50 4.04 4.04 90400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1/cyclin B1 IC50 = 100.0 nM 7.0 Inhibition of human CDK1/cyclin B 20627564
Cyclin-dependent kinase 7/ cyclin H IC50 = 200.0 nM 6.7 Inhibition of human CDK7/Cyclin H/MAT1 20627564
Protein kinase Pfmrk IC50 = 600.0 nM 6.22 Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ... 20627564
Cyclin-dependent kinase 2/cyclin A IC50 = 10000.0 nM 5.0 Inhibition of human CDK2/Cyclin A 20627564
Plasmodium falciparum IC50 = 24700.0 nM 4.61 Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass... 20627564
DU-145 IC50 = 44200.0 nM 4.36 Cytotoxicity against human DU145 cells after 24 hrs by MTT assay 20627564
NON-PROTEIN TARGET IC50 = 55100.0 nM 4.26 Cytotoxicity against human Hs578 cells after 24 hrs by MTT assay 20627564
CDK6/cyclin D1 IC50 = 58800.0 nM 4.23 Inhibition of human CDK6/Cyclin D1 20627564
MCF7 IC50 = 63800.0 nM 4.2 Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay 20627564
LoVo IC50 = 65100.0 nM 4.19 Cytotoxicity against human LoVo cells after 24 hrs by MTT assay 20627564
RAW264.7 IC50 = 90400.0 nM 4.04 Cytotoxicity against mouse RAW264.7 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