Compound Detail

CHEMBL2179305

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NS(=O)(=O)c1ccc(-n2ncc3c2-c2cccnc2SC3)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2179305
Phase	Preclinical
Structure Type	MOL
InChI Key	HLIMRHGQWNYSKN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

344.4

MW (Da)

2.19

ALogP

HBA

HBD

90.9

PSA (Å²)

0.77

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C15H12N4O2S2
MW	344.42
Aromatic Rings	3
Heavy Atoms	23
NP-Likeness	-1.66

Activity Summary

Ki 15 meas. best 7.14

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	7.14	7.14	72.0	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	6.87	6.87	134.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	6.71	6.71	193.0	1
Carbonic anhydrase 2 CHEMBL6068	Ki	6.56	6.56	273.0	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	6.54	6.54	286.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.48	6.48	328.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	6.32	6.32	476.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	6.15	6.15	715.0	1
Carbonic anhydrase 7 CHEMBL2326	Ki	6.06	6.06	873.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	5.63	5.63	2340.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.5	5.5	3180.0	1
Carbonic anhydrase 13 CHEMBL3912	Ki	5.37	5.37	4300.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	5.26	5.26	5540.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	5.19	5.19	6400.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.09	5.09	8055.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	72.0	nM	7.14	Inhibition of human recombinant full length CA2 pre-incubated for 15 mins by sto...	23067387
Beta-carbonic anhydrase 1	Ki	=	134.0	nM	6.87	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv1284 p...	23067387
Carbonic anhydrase 1	Ki	=	193.0	nM	6.71	Inhibition of human recombinant full length CA1 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 2	Ki	=	273.0	nM	6.56	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3588c ...	23067387
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE)	Ki	=	286.0	nM	6.54	Inhibition of Mycobacterium tuberculosis recombinant carbonic anhydrase Rv3273 p...	23067387
Carbonic anhydrase 4	Ki	=	328.0	nM	6.48	Inhibition of human recombinant full length CA4 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 5A, mitochondrial	Ki	=	476.0	nM	6.32	Inhibition of human recombinant full length CA5A pre-incubated for 15 mins by st...	23067387
Carbonic anhydrase 14	Ki	=	715.0	nM	6.15	Inhibition of human recombinant CA14 catalytic domain pre-incubated for 15 mins ...	23067387
Carbonic anhydrase 7	Ki	=	873.0	nM	6.06	Inhibition of human recombinant full length CA7 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 9	Ki	=	2340.0	nM	5.63	Inhibition of human recombinant CA9 catalytic domain pre-incubated for 15 mins b...	23067387
Carbonic anhydrase 5B, mitochondrial	Ki	=	3180.0	nM	5.5	Inhibition of human recombinant full length CA5B pre-incubated for 15 mins by st...	23067387
Carbonic anhydrase 13	Ki	=	4300.0	nM	5.37	Inhibition of human recombinant CA13 catalytic domain pre-incubated for 15 mins ...	23067387
Carbonic anhydrase 12	Ki	=	5540.0	nM	5.26	Inhibition of human recombinant CA12 catalytic domain pre-incubated for 15 mins ...	23067387
Carbonic anhydrase 3	Ki	=	6400.0	nM	5.19	Inhibition of human recombinant full length CA3 pre-incubated for 15 mins by sto...	23067387
Carbonic anhydrase 6	Ki	=	8055.0	nM	5.09	Inhibition of human recombinant full length CA6 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