Compound Detail

CHEMBL4292967

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NS(=O)(=O)c1ccc(O)c(NC(=O)NCCc2ccccc2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4292967
Phase	Preclinical
Structure Type	MOL
InChI Key	PPIDDTTURUJDTG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

335.4

MW (Da)

1.40

ALogP

HBA

HBD

121.5

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.16

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.16	8.16	6.9	1
Carbonic anhydrase 9 CHEMBL3594	Ki	6.64	6.64	231.4	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.39	6.39	409.3	1
Carbonic anhydrase 2 CHEMBL205	Ki	5.78	5.78	1647.7	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	6.9	nM	8.16	Inhibition of human CA12 assessed as enzyme inhibitor complex formation preincub...	29962205
Carbonic anhydrase 9	Ki	=	231.4	nM	6.64	Inhibition of human CA9 assessed as enzyme inhibitor complex formation preincuba...	29962205
Carbonic anhydrase 1	Ki	=	409.3	nM	6.39	Inhibition of human CA1 assessed as enzyme inhibitor complex formation preincuba...	29962205
Carbonic anhydrase 2	Ki	=	1647.7	nM	5.78	Inhibition of human CA2 assessed as enzyme inhibitor complex formation preincuba...	29962205

PubMed	DOI	Target Context	# Activities
29962205	10.1021/acs.jmedchem.8b00770	Carbonic anhydrase 1	1
29962205	10.1021/acs.jmedchem.8b00770	Carbonic anhydrase 2	1
29962205	10.1021/acs.jmedchem.8b00770	Carbonic anhydrase 9	1
29962205	10.1021/acs.jmedchem.8b00770	Carbonic anhydrase 12	1

Data from ChEMBL 36 via Core Engine