Compound Detail

CHEMBL181397

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NS(=O)(=O)c1ccc([N+](=O)[O-])c(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL181397
Phase	Preclinical
Structure Type	MOL
InChI Key	JZDSLOPGYDEFOJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

270.2

MW (Da)

1.26

ALogP

HBA

HBD

103.3

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 4 meas. best 8.77

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL2283	Ki	8.77	7.715	1.7	2
Unchecked CHEMBL612545	Ki	6.85	6.85	141.2	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	1.698	nM	8.77	Binding affinity to bovine carbonic anhydrase 2	21130650
Unchecked	Ki	=	141.25	nM	6.85	Inhibitory activity against carbonic anhydrase	15482943
Carbonic anhydrase 2	Ki	=	218.78	nM	6.66	Binding affinity to bovine carbonic anhydrase 2	21130650

PubMed	DOI	Target Context	# Activities
21130650	10.1016/j.bmcl.2010.11.050	Carbonic anhydrase 2	2
894678	10.1021/jm00218a017	No relevant target	2
15686889	10.1016/j.bmcl.2004.12.057	Unchecked	1
15686889	10.1016/j.bmcl.2004.12.057	ADMET	1
15686889	10.1016/j.bmcl.2004.12.057	No relevant target	1
15482943	10.1016/j.bmcl.2004.08.051	ADMET	1
15482943	10.1016/j.bmcl.2004.08.051	Unchecked	1
15482943	10.1016/j.bmcl.2004.08.051	No relevant target	1
321782	10.1021/jm00214a001	Unchecked	1

Data from ChEMBL 36 via Core Engine