Compound Detail

CHEMBL3290513

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NS(=O)(=O)c1ccc(NC(=S)NC(=O)c2ccccc2Cl)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3290513
Phase	Preclinical
Structure Type	MOL
InChI Key	BDYPMZDGMHOFCC-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 5 meas. best 8.47

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 9 CHEMBL3594	IC50	8.47	8.47	3.4	1
Carbonic anhydrase 2 CHEMBL205	IC50	7.64	7.64	22.9	1
Carbonic anhydrase 1 CHEMBL261	IC50	6.18	6.18	660.6	1
Unchecked CHEMBL612545	IC50	4.73	4.73	18700.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 9	IC50	=	3.42	nM	8.47	Inhibition of human carbonic anhydrase-9 incubated for 15 mins prior to testing ...	30746068
Carbonic anhydrase 2	IC50	=	22.86	nM	7.64	Inhibition of recombinant human carbonic anhydrase-2 expressed in Escherichia co...	30746068
Carbonic anhydrase 1	IC50	=	660.65	nM	6.18	Inhibition of human erythrocyte carbonic anhydrase-1 incubated for 15 mins prior...	30746068
Unchecked	IC50	=	18700.0	nM	4.73	Inhibition of soybean 15-LOX1 by UV spectrophotometric analysis	24927051

PubMed	DOI	Target Context	# Activities
30746068	10.1039/C8MD00392K	Unchecked	2
24927051	10.1016/j.ejmech.2014.05.054	Unchecked	1
24927051	10.1016/j.ejmech.2014.05.054	NON-PROTEIN TARGET	1
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