Compound Detail

CHEMBL1171238

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O=C(CBr)N(c1ccccc1)S(=O)(=O)c1cc(Cl)sc1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1171238
Phase	Preclinical
Structure Type	MOL
InChI Key	XOLGJVQMYMQCNT-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

429.1

MW (Da)

4.17

ALogP

HBA

HBD

54.5

PSA (Å²)

0.69

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 13 meas. best 6.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Protein kinase Pfmrk CHEMBL4090	IC50	6.22	6.22	600.0	1
Unchecked CHEMBL612545	IC50	6.22	6.22	600.0	1
Plasmodium falciparum CHEMBL364	IC50	4.77	4.7	17000.0	2
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	4.67	4.67	21500.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	4.54	4.54	28500.0	1
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	4.48	4.48	33400.0	1
CDK6/cyclin D1 CHEMBL2111455	IC50	4.46	4.46	34900.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.29	4.29	51100.0	1
MCF7 CHEMBL387	IC50	4.21	4.21	62000.0	1
LoVo CHEMBL614721	IC50	4.14	4.14	71600.0	1
RAW264.7 CHEMBL612557	IC50	4.05	4.05	89500.0	1
DU-145 CHEMBL613508	IC50	4.04	4.04	91000.0	1

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
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of Plasmodium falciparum MPK	23063403
Plasmodium falciparum	IC50	=	17000.0	nM	4.77	Antimalarial activity against Plasmodium falciparum	23063403
Cyclin-dependent kinase 1/cyclin B1	IC50	=	21500.0	nM	4.67	Inhibition of human CDK1/cyclin B	20627564
Plasmodium falciparum	IC50	=	23300.0	nM	4.63	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass...	20627564
Cyclin-dependent kinase 2/cyclin A	IC50	=	28500.0	nM	4.54	Inhibition of human CDK2/Cyclin A	20627564
Cyclin-dependent kinase 7/ cyclin H	IC50	=	33400.0	nM	4.48	Inhibition of human CDK7/Cyclin H/MAT1	20627564
CDK6/cyclin D1	IC50	=	34900.0	nM	4.46	Inhibition of human CDK6/Cyclin D1	20627564
NON-PROTEIN TARGET	IC50	=	51100.0	nM	4.29	Cytotoxicity against human Hs578 cells after 24 hrs by MTT assay	20627564
MCF7	IC50	=	62000.0	nM	4.21	Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay	20627564
LoVo	IC50	=	71600.0	nM	4.14	Cytotoxicity against human LoVo cells after 24 hrs by MTT assay	20627564
RAW264.7	IC50	=	89500.0	nM	4.05	Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay	20627564
DU-145	IC50	=	91000.0	nM	4.04	Cytotoxicity against human DU145 cells after 24 hrs by MTT assay	20627564

PubMed	DOI	Target Context	# Activities
20627564	10.1016/j.bmcl.2010.05.039	LoVo	1
23063403	10.1016/j.bmcl.2012.09.044	Unchecked	1
23063403	10.1016/j.bmcl.2012.09.044	Cyclin-dependent kinase 1	1
23063403	10.1016/j.bmcl.2012.09.044	Cyclin-dependent kinase 2	1
23063403	10.1016/j.bmcl.2012.09.044	Cyclin-dependent kinase 6	1
23063403	10.1016/j.bmcl.2012.09.044	Cyclin-dependent kinase 7	1
23063403	10.1016/j.bmcl.2012.09.044	Plasmodium falciparum	1
20627564	10.1016/j.bmcl.2010.05.039	MCF7	1
20627564	10.1016/j.bmcl.2010.05.039	NON-PROTEIN TARGET	1
20627564	10.1016/j.bmcl.2010.05.039	Protein kinase Pfmrk	1
20627564	10.1016/j.bmcl.2010.05.039	DU-145	1
20627564	10.1016/j.bmcl.2010.05.039	RAW264.7	1
20627564	10.1016/j.bmcl.2010.05.039	Plasmodium falciparum	1
20627564	10.1016/j.bmcl.2010.05.039	Cyclin-dependent kinase 2/cyclin A	1
20627564	10.1016/j.bmcl.2010.05.039	Cyclin-dependent kinase 1/cyclin B1	1
20627564	10.1016/j.bmcl.2010.05.039	CDK6/cyclin D1	1
20627564	10.1016/j.bmcl.2010.05.039	Cyclin-dependent kinase 7/ cyclin H	1

Data from ChEMBL 36 via Core Engine