Compound Detail

CHEMBL2179306

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NS(=O)(=O)c1ccc(-n2ncc3c2-c2ccc(C(F)(F)F)cc2SC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179306
Phase	Preclinical
Structure Type	MOL
InChI Key	UIWAHXLXRURYJZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

411.4

MW (Da)

3.81

ALogP

HBA

HBD

78.0

PSA (Å²)

0.70

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H12F3N3O2S2
MW	411.43
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.71

Activity Summary

Ki 15 meas. best 6.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	6.68	6.68	210.0	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	6.62	6.62	238.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.5	6.5	318.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	6.49	6.49	327.0	1
Carbonic anhydrase 2 CHEMBL6068	Ki	6.45	6.45	357.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	6.26	6.26	548.0	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	6.21	6.21	613.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.2	6.2	628.0	1
Carbonic anhydrase 13 CHEMBL3912	Ki	6.15	6.15	714.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.59	5.59	2570.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.49	5.49	3250.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.17	5.17	6755.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	5.15	5.15	7140.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.03	5.03	9340.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.54	4.54	28600.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	210.0	nM	6.68	Inhibition of human recombinant full length CA2 pre-incubated for 15 mins by sto...	23067387
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Ki	=	238.0	nM	6.62	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 p...	23067387
Carbonic anhydrase 1	Ki	=	318.0	nM	6.5	Inhibition of human recombinant full length CA1 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 5A, mitochondrial	Ki	=	327.0	nM	6.49	Inhibition of human recombinant full length CA5A pre-incubated for 15 mins by st...	23067387
Carbonic anhydrase 2	Ki	=	357.0	nM	6.45	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c ...	23067387
Carbonic anhydrase 14	Ki	=	548.0	nM	6.26	Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins ...	23067387
Beta-carbonic anhydrase 1	Ki	=	613.0	nM	6.21	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 p...	23067387
Carbonic anhydrase 7	Ki	=	628.0	nM	6.2	Inhibition of human recombinant full length CA7 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 13	Ki	=	714.0	nM	6.15	Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins ...	23067387
Carbonic anhydrase 9	Ki	=	2570.0	nM	5.59	Inhibition of human recombinant CA9 catalytic domain pre-incubated for 15 mins b...	23067387
Carbonic anhydrase 5B, mitochondrial	Ki	=	3250.0	nM	5.49	Inhibition of human recombinant full length CA5B pre-incubated for 15 mins by st...	23067387
Carbonic anhydrase 12	Ki	=	6755.0	nM	5.17	Inhibition of human recombinant CA12 catalytic domain pre-incubated for 15 mins ...	23067387
Carbonic anhydrase 4	Ki	=	7140.0	nM	5.15	Inhibition of human recombinant full length CA4 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 6	Ki	=	9340.0	nM	5.03	Inhibition of human recombinant full length CA6 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 3	Ki	=	28600.0	nM	4.54	Inhibition of human recombinant full length CA3 pre-incubated for 15 mins by sto...	23067387

Literature References

PubMed	DOI	Target Context	# Activities
23067387	10.1021/jm300878g	Carbonic anhydrase 2	2
23067387	10.1021/jm300878g	Prostaglandin G/H synthase 2	1
23067387	10.1021/jm300878g	PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	1
23067387	10.1021/jm300878g	Beta-carbonic anhydrase 1	1
23067387	10.1021/jm300878g	Carbonic anhydrase 14	1
23067387	10.1021/jm300878g	Carbonic anhydrase 13	1
23067387	10.1021/jm300878g	Carbonic anhydrase 12	1
23067387	10.1021/jm300878g	Carbonic anhydrase 9	1
23067387	10.1021/jm300878g	Carbonic anhydrase 7	1
23067387	10.1021/jm300878g	Carbonic anhydrase 6	1
23067387	10.1021/jm300878g	Carbonic anhydrase 5B, mitochondrial	1
23067387	10.1021/jm300878g	Carbonic anhydrase 5A, mitochondrial	1
23067387	10.1021/jm300878g	Carbonic anhydrase 4	1
23067387	10.1021/jm300878g	Carbonic anhydrase 3	1
23067387	10.1021/jm300878g	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine