Compound Detail

CHEMBL4853109

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NS(=O)(=O)c1ccc(CCNC(=O)N/C=C/C=C/c2ccc3c(c2)OCO3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4853109
Phase	Preclinical
Structure Type	MOL
InChI Key	XKBNOZCUHMWATD-FOWLNKMFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

415.5

MW (Da)

2.13

ALogP

HBA

HBD

119.8

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 7.34

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	7.34	7.34	45.6	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.17	7.17	68.2	1
Carbonic anhydrase 2 CHEMBL205	Ki	7.05	7.05	88.6	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.05	6.05	884.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	45.6	nM	7.34	Inhibition of human CA12 measured after 15 mins by stopped flow carbon dioxide a...	34482273
Carbonic anhydrase 9	Ki	=	68.2	nM	7.17	Inhibition of human CA9 measured after 15 mins by stopped flow carbon dioxide an...	34482273
Carbonic anhydrase 2	Ki	=	88.6	nM	7.05	Inhibition of human CA2 measured after 15 mins by stopped flow carbon dioxide an...	34482273
Carbonic anhydrase 1	Ki	=	884.0	nM	6.05	Inhibition of human CA1 measured after 15 mins by stopped flow carbon dioxide an...	34482273

PubMed	DOI	Target Context	# Activities
34482273	10.1016/j.ejmech.2021.113800	Carbonic anhydrase 1	1
34482273	10.1016/j.ejmech.2021.113800	Carbonic anhydrase 2	1
34482273	10.1016/j.ejmech.2021.113800	Carbonic anhydrase 9	1
34482273	10.1016/j.ejmech.2021.113800	Carbonic anhydrase 12	1

Data from ChEMBL 36 via Core Engine