Compound Detail

CHEMBL513184

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NS(=O)(=O)c1ccc(-n2cc(-c3ccccc3)nn2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL513184
Phase	Preclinical
Structure Type	MOL
InChI Key	JUKNQYMAQLBMLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

300.3

MW (Da)

1.58

ALogP

HBA

HBD

90.9

PSA (Å²)

0.79

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H12N4O2S
MW	300.34
Aromatic Rings	3
Heavy Atoms	21
NP-Likeness	-2.09

Activity Summary

Ki 12 meas. best 8.22

IC50 1 meas. best 5.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.22	8.22	6.0	2
Carbonic anhydrase 2 CHEMBL205	Ki	8.1	7.6067	7.9	3
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.97	7.97	10.6	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.75	7.75	17.8	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.59	7.59	25.9	2
Carbonic anhydrase 1 CHEMBL261	Ki	6.47	6.0567	342.0	3
Prostaglandin G/H synthase 2 CHEMBL230	IC50	5.89	5.89	1300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	6.0	nM	8.22	Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins b...	25147616
Carbonic anhydrase 12	Ki	=	6.0	nM	8.22	Inhibition of human carbonic anhydrase 12 pre-incubated for 15 mins by stopped f...	27933963
Carbonic anhydrase 2	Ki	=	7.9	nM	8.1	Inhibition of human cloned CA2 by CO2 hydration assay	18644716
Carbonic anhydrase 5B, mitochondrial	Ki	=	10.6	nM	7.97	Inhibition of human recombinant CA5B by CO2 hydration assay	18644716
Carbonic anhydrase 5A, mitochondrial	Ki	=	17.8	nM	7.75	Inhibition of human recombinant CA5A by CO2 hydration assay	18644716
Carbonic anhydrase 9	Ki	=	25.9	nM	7.59	Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins by...	25147616
Carbonic anhydrase 9	Ki	=	25.9	nM	7.59	Inhibition of human carbonic anhydrase 9 pre-incubated for 15 mins by stopped fl...	27933963
Carbonic anhydrase 2	Ki	=	43.9	nM	7.36	Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by...	25147616
Carbonic anhydrase 2	Ki	=	43.9	nM	7.36	Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped fl...	27933963
Carbonic anhydrase 1	Ki	=	342.0	nM	6.47	Inhibition of human carbonic anhydrase 1 pre-incubated for 15 mins by stopped fl...	27933963
Carbonic anhydrase 1	Ki	=	392.0	nM	6.41	Inhibition of recombinant human carbonic anhydrase 1 preincubated for 15 mins by...	25147616
Prostaglandin G/H synthase 2	IC50	=	1300.0	nM	5.89	Inhibition of human recombinant COX2 by fluorescence assay	23706267
Carbonic anhydrase 1	Ki	=	5100.0	nM	5.29	Inhibition of human cloned CA1 by CO2 hydration assay	18644716

Literature References

PubMed	DOI	Target Context	# Activities
18644716	10.1016/j.bmcl.2008.07.010	Carbonic anhydrase 1	1
18644716	10.1016/j.bmcl.2008.07.010	Carbonic anhydrase 2	1
18644716	10.1016/j.bmcl.2008.07.010	Carbonic anhydrase 5A, mitochondrial	1
18644716	10.1016/j.bmcl.2008.07.010	Carbonic anhydrase 5B, mitochondrial	1
23706267	10.1016/j.bmc.2013.04.074	Unchecked	1
23706267	10.1016/j.bmc.2013.04.074	Prostaglandin G/H synthase 2	1
23706267	10.1016/j.bmc.2013.04.074	Prostaglandin G/H synthase 1	1
25147616	10.1021/ml500196t	Carbonic anhydrase 2	1
25147616	10.1021/ml500196t	Carbonic anhydrase 1	1
25147616	10.1021/ml500196t	Carbonic anhydrase 9	1
25147616	10.1021/ml500196t	Carbonic anhydrase 12	1
27933963	10.1021/acs.jmedchem.6b01389	Carbonic anhydrase 1	1
27933963	10.1021/acs.jmedchem.6b01389	Carbonic anhydrase 2	1
27933963	10.1021/acs.jmedchem.6b01389	Carbonic anhydrase 9	1
27933963	10.1021/acs.jmedchem.6b01389	Carbonic anhydrase 12	1

Data from ChEMBL 36 via Core Engine