Compound Detail

CHEMBL3237492

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NS(=O)(=O)c1cccc(NC(=S)NC(=O)c2ccccc2Cl)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3237492
Phase	Preclinical
Structure Type	MOL
InChI Key	HZPQKJQPNSWLOU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

369.9

MW (Da)

2.11

ALogP

HBA

HBD

101.3

PSA (Å²)

0.72

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	IC50	7.72	7.72	19.0	1
Carbonic anhydrase 2 CHEMBL205	IC50	6.56	6.56	276.8	1
Carbonic anhydrase 1 CHEMBL261	IC50	6.11	6.11	772.9	1
Carbonic anhydrase 2 CHEMBL2283	IC50	4.87	4.87	13500.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	IC50	=	18.98	nM	7.72	Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing ...	30746068
Carbonic anhydrase 2	IC50	=	276.83	nM	6.56	Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia co...	30746068
Carbonic anhydrase 1	IC50	=	772.88	nM	6.11	Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior...	30746068
Carbonic anhydrase 2	IC50	=	13500.0	nM	4.87	Inhibition of bovine erythrocyte carbonic anhydrase 2 using p-nitrophenyl acetat...	24681391

PubMed	DOI	Target Context	# Activities
24681391	10.1016/j.ejmech.2014.03.023	Carbonic anhydrase 2	2
30746068	10.1039/C8MD00392K	Unchecked	2
30746068	10.1039/C8MD00392K	Carbonic anhydrase 2	1
30746068	10.1039/C8MD00392K	Carbonic anhydrase 1	1
30746068	10.1039/C8MD00392K	Carbonic anhydrase 9	1

Data from ChEMBL 36 via Core Engine