Compound Detail

CHEMBL1170012

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Cc1ccc(S(=O)(=O)Nc2cccc(C(F)(F)F)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1170012
Phase	Preclinical
Structure Type	MOL
InChI Key	LAQWXSZWFLYJOE-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

315.3

MW (Da)

3.81

ALogP

HBA

HBD

46.2

PSA (Å²)

0.94

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 6.4

EC50 2 meas. best 4.53

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Cyclin-dependent kinase 7/ cyclin H CHEMBL2111288	IC50	6.4	6.4	400.0	1
Protein kinase Pfmrk CHEMBL4090	IC50	6.16	6.16	700.0	1
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	4.9	4.9	12500.0	1
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	4.6	4.6	25100.0	1
Free fatty acid receptor 4 CHEMBL5339	EC50	4.53	4.53	29512.1	1
Plasmodium falciparum CHEMBL364	IC50	4.5	4.5	31700.0	1
Free fatty acid receptor 1 CHEMBL4422	EC50	4.31	4.31	48977.9	1
DU-145 CHEMBL613508	IC50	4.3	4.3	50200.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.25	4.25	55900.0	1
MCF7 CHEMBL387	IC50	4.17	4.17	68300.0	1
RAW264.7 CHEMBL612557	IC50	4.01	4.01	98700.0	1
LoVo CHEMBL614721	IC50	4.01	4.01	96500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Cyclin-dependent kinase 7/ cyclin H	IC50	=	400.0	nM	6.4	Inhibition of human CDK7/Cyclin H/MAT1	20627564
Protein kinase Pfmrk	IC50	=	700.0	nM	6.16	Inhibition of His6x-tagged Plasmodium falciparum Pfmrk expressed in Escherichia ...	20627564
Cyclin-dependent kinase 2/cyclin A	IC50	=	12500.0	nM	4.9	Inhibition of human CDK2/Cyclin A	20627564
Cyclin-dependent kinase 1/cyclin B1	IC50	=	25100.0	nM	4.6	Inhibition of human CDK1/cyclin B	20627564
Free fatty acid receptor 4	EC50	=	29512.09	nM	4.53	Agonist activity at human FFA4 receptor expressed in CHO-K1 cells assessed as in...	33127539
Plasmodium falciparum	IC50	=	31700.0	nM	4.5	Antimalarial activity against chloroquine-resistant Plasmodium falciparum W2 ass...	20627564
Free fatty acid receptor 1	EC50	=	48977.88	nM	4.31	Agonist activity at human FFA1 receptor expressed in CHO-K1 cells assessed as in...	33127539
DU-145	IC50	=	50200.0	nM	4.3	Cytotoxicity against human DU145 cells after 24 hrs by MTT assay	20627564
NON-PROTEIN TARGET	IC50	=	55900.0	nM	4.25	Cytotoxicity against human Hs578 cells after 24 hrs by MTT assay	20627564
MCF7	IC50	=	68300.0	nM	4.17	Cytotoxicity against human MCF7 cells after 24 hrs by MTT assay	20627564
RAW264.7	IC50	=	98700.0	nM	4.01	Cytotoxicity against mouse RAW264.7 cells after 24 hrs by MTT assay	20627564
LoVo	IC50	=	96500.0	nM	4.01	Cytotoxicity against human LoVo cells after 24 hrs by MTT assay	20627564

PubMed	DOI	Target Context	# Activities
33127539	10.1016/j.bmcl.2020.127650	Free fatty acid receptor 4	3
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
20627564	10.1016/j.bmcl.2010.05.039	ADMET	1
33127539	10.1016/j.bmcl.2020.127650	Free fatty acid receptor 1	1
33127539	10.1016/j.bmcl.2020.127650	Unchecked	1

Data from ChEMBL 36 via Core Engine