Compound Detail

CHEMBL4085190

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NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCO)c(NCc2ccccc2)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4085190
Phase	Preclinical
Structure Type	MOL
InChI Key	OLTMJLATLWYQJF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

424.4

MW (Da)

1.13

ALogP

HBA

HBD

126.6

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 4 meas. best 9.0

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL3912	Kd	9.0	8.46	1.0	2
Carbonic anhydrase 2 CHEMBL205	Kd	8.7	7.955	2.0	2

Parameter	Value	Units	Species
Ka	7.9	10'5/M/s	Homo sapiens
Ka	2.2	10'7/M/s	Homo sapiens
Ka	1.3	10'6/M/s	Homo sapiens
Ka	1.4	10'7/M/s	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 13	Kd	=	1.0	nM	9.0	Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid...	29466001
Carbonic anhydrase 2	Kd	=	2.0	nM	8.7	Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express...	29466001
Carbonic anhydrase 13	Kd	=	12.0	nM	7.92	Binding affinity to human N-terminal full length His-tagged CA13 (1 to 262 resid...	29466001
Carbonic anhydrase 2	Kd	=	61.0	nM	7.21	Binding affinity to human full length His-tagged CA2 (1 to 260 residues) express...	29466001

PubMed	DOI	Target Context	# Activities
29466001	10.1021/acs.jmedchem.7b01408	Carbonic anhydrase 2	6
29466001	10.1021/acs.jmedchem.7b01408	Carbonic anhydrase 13	6

Data from ChEMBL 36 via Core Engine