Compound Detail

CHEMBL574779

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NS(=O)(=O)c1ccc(CNC(=O)Cc2cccs2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL574779
Phase	Preclinical
Structure Type	MOL
InChI Key	HFRDTVPDZVGHGW-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

310.4

MW (Da)

1.25

ALogP

HBA

HBD

89.3

PSA (Å²)

0.87

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 7 meas. best 8.15

IC50 3 meas. best 5.41

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 7 CHEMBL2326	Ki	8.15	8.15	7.1	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	8.14	8.14	7.2	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	8.04	8.04	9.1	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.28	7.28	52.0	2
Carbonic anhydrase 1 CHEMBL261	Ki	7.22	7.22	60.0	2
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1 CHEMBL2097170	IC50	5.41	5.41	3860.0	1
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 CHEMBL1795098	IC50	5.38	5.38	4177.0	1
Genome polyprotein CHEMBL1293305	IC50	4.31	4.31	49164.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 7	Ki	=	7.1	nM	8.15	Inhibition of human recombinant carbonic anhydrase 7 by stopped flow CO2 hydrati...	19435663
Carbonic anhydrase 5B, mitochondrial	Ki	=	7.2	nM	8.14	Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5B ...	19539481
Carbonic anhydrase 5A, mitochondrial	Ki	=	9.1	nM	8.04	Inhibition of human recombinant full length mitochondrial carbonic anhydrase 5A ...	19539481
Carbonic anhydrase 2	Ki	=	52.0	nM	7.28	Inhibition of human recombinant cytosolic carbonic anhydrase 2 by stopped-flow C...	19539481
Carbonic anhydrase 2	Ki	=	52.0	nM	7.28	Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati...	19435663
Carbonic anhydrase 1	Ki	=	60.0	nM	7.22	Inhibition of human recombinant cytosolic carbonic anhydrase 1 by stopped-flow C...	19539481
Carbonic anhydrase 1	Ki	=	60.0	nM	7.22	Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati...	19435663
Voltage-gated N-type calcium channel alpha-1B subunit/Amyloid beta A4 precursor protein-binding family A member 1	IC50	=	3860.0	nM	5.41	PUBCHEM_BIOASSAY: Homogeneous Time-Resolved Fluorescence Resonance Energy Transf...	-
Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1	IC50	=	4177.0	nM	5.38	PUBCHEM_BIOASSAY: Dose Response confirmation of uHTS hits for Scp-1 phosphatase ...	-
Genome polyprotein	IC50	=	49164.0	nM	4.31	PUBCHEM_BIOASSAY: TR-FRET-based biochemical high-throughput dose response assay ...	-

PubMed	DOI	Target Context	# Activities
19435663	10.1016/j.bmcl.2009.04.123	Unchecked	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
19539481	10.1016/j.bmc.2009.06.006	Carbonic anhydrase 1	1
19539481	10.1016/j.bmc.2009.06.006	Carbonic anhydrase 2	1
19539481	10.1016/j.bmc.2009.06.006	Carbonic anhydrase 5A, mitochondrial	1
19539481	10.1016/j.bmc.2009.06.006	Carbonic anhydrase 5B, mitochondrial	1
19539481	10.1016/j.bmc.2009.06.006	Unchecked	1
19435663	10.1016/j.bmcl.2009.04.123	Carbonic anhydrase 7	1
19435663	10.1016/j.bmcl.2009.04.123	Carbonic anhydrase 2	1
19435663	10.1016/j.bmcl.2009.04.123	Carbonic anhydrase 1	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1

Data from ChEMBL 36 via Core Engine