Compound Detail

CHEMBL304757

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Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Br

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL304757
Phase	Preclinical
Structure Type	MOL
InChI Key	KHBWKBINDOFBGN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

432.3

MW (Da)

0.47

ALogP

HBA

HBD

158.1

PSA (Å²)

0.59

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 9.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	9.7	9.7	0.2	1
Carbonic anhydrase 1 CHEMBL261	Ki	9.0	9.0	1.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	8.72	8.72	1.9	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.57	7.57	27.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	0.2	nM	9.7	Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)	12747790
Carbonic anhydrase 1	Ki	=	1.0	nM	9.0	Inhibition constant determined against human cloned carbonic anhydrase I	12747790
Carbonic anhydrase 4	Ki	=	1.9	nM	8.72	Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic...	12747790
Carbonic anhydrase 9	Ki	=	27.0	nM	7.57	Inhibition constant determined against catalytic domain of human cloned carbonic...	12747790

PubMed	DOI	Target Context	# Activities
12747790	10.1021/jm021123s	Carbonic anhydrase 1	1
12747790	10.1021/jm021123s	Carbonic anhydrase 2	1
12747790	10.1021/jm021123s	Carbonic anhydrase 4	1
12747790	10.1021/jm021123s	Carbonic anhydrase 9	1

Data from ChEMBL 36 via Core Engine