Compound Detail

CHEMBL2333407

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NS(=O)(=O)c1c(F)c(F)c(S(=O)(=O)CCc2ccccc2)c(F)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2333407
Phase	Preclinical
Structure Type	MOL
InChI Key	XJNXCEJSOGKOSI-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

397.4

MW (Da)

1.91

ALogP

HBA

HBD

94.3

PSA (Å²)

0.62

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Kd 5 meas. best 9.6

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 1 CHEMBL261	Kd	9.6	9.6	0.2	1
Carbonic anhydrase 13 CHEMBL3912	Kd	9.4	9.4	0.4	1
Carbonic anhydrase 2 CHEMBL205	Kd	8.89	8.89	1.3	1
Carbonic anhydrase 7 CHEMBL2326	Kd	8.89	8.89	1.3	1
Carbonic anhydrase 12 CHEMBL3242	Kd	7.11	7.11	77.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 1	Kd	=	0.25	nM	9.6	Binding affinity to human recombinant CA1 at 37 degC and pH 7.0 by thermal shift...	23394791
Carbonic anhydrase 13	Kd	=	0.4	nM	9.4	Binding affinity to human recombinant CA13 at 37 degC and pH 7.0 by thermal shif...	23394791
Carbonic anhydrase 7	Kd	=	1.3	nM	8.89	Binding affinity to human recombinant CA7 at 37 degC and pH 7.0 by thermal shift...	23394791
Carbonic anhydrase 2	Kd	=	1.3	nM	8.89	Binding affinity to human recombinant CA2 at 37 degC and pH 7.0 by thermal shift...	23394791
Carbonic anhydrase 12	Kd	=	77.0	nM	7.11	Binding affinity to human recombinant CA12 at 37 degC and pH 7.0 by thermal shif...	23394791

PubMed	DOI	Target Context	# Activities
23394791	10.1016/j.bmc.2013.01.008	Carbonic anhydrase 13	1
23394791	10.1016/j.bmc.2013.01.008	Carbonic anhydrase 12	1
23394791	10.1016/j.bmc.2013.01.008	Carbonic anhydrase 7	1
23394791	10.1016/j.bmc.2013.01.008	Carbonic anhydrase 2	1
23394791	10.1016/j.bmc.2013.01.008	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine