Compound Detail

CHEMBL6753

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Cn1nc(S(N)(=O)=O)sc1=N

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6753
Phase	Preclinical
Structure Type	MOL
InChI Key	BWSMJWLWXNCHHP-UHFFFAOYSA-N

Targets

165

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

194.2

MW (Da)

-1.39

ALogP

HBA

HBD

101.8

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C3H6N4O2S2
MW	194.24
Aromatic Rings	1
Heavy Atoms	11
NP-Likeness	-1.55

Activity Summary

Ki 165 meas. best 8.4

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.4	8.4	4.0	2
Carbonic anhydrase 7 CHEMBL2326	Ki	8.37	8.37	4.3	1
Carbonic anhydrase, alpha family CHEMBL3621035	Ki	8.32	8.32	4.8	1
Unchecked CHEMBL612545	Ki	7.95	6.2761	11.2	44
Carbonic anhydrase 2 CHEMBL205	Ki	7.72	7.72	19.0	42
Carbonic anhydrase 9 CHEMBL3594	Ki	7.52	7.52	30.0	5
Carbonic anhydrase 15 CHEMBL5973	Ki	7.31	7.31	49.0	1
Alpha carbonic anhydrase CHEMBL1075028	Ki	7.04	7.04	91.9	2
Carbonic anhydrase 14 CHEMBL3510	Ki	6.61	6.61	245.0	1
Carbonic anhydrase CHEMBL1649055	Ki	6.45	6.45	357.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.45	6.45	355.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.45	6.45	355.0	6
Carbonic anhydrase CHEMBL5931	Ki	6.44	6.44	360.0	1
Astrosclerin-3 CHEMBL1944499	Ki	6.41	6.41	393.0	1
Carbonate dehydratase CHEMBL3745586	Ki	6.36	6.36	433.0	1
Carbonic anhydrase CHEMBL4211	Ki	6.31	6.285	494.0	2
Carbonic anhydrase 6 CHEMBL3025	Ki	6.13	6.13	740.0	3
Carbonic anhydrase CHEMBL6185	Ki	6.11	6.11	786.0	1
Carbonic anhydrase 2 CHEMBL1697676	Ki	6.09	6.09	815.0	1
Carbonic anhydrase CHEMBL5337	Ki	5.86	5.86	1368.0	2
AGAP002992-PA CHEMBL3399914	Ki	5.77	5.77	1685.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.68	5.68	2075.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.67	5.67	2160.0	1
Carbonic anhydrase 2 CHEMBL6068	Ki	5.62	5.62	2380.0	1
Delta carbonic anhydrase CHEMBL3097982	Ki	5.26	5.26	5525.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.03	5.03	9300.0	36
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	4.9	4.9	12650.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	4.0	nM	8.4	Ki value against human carbonic anhydrase XII (hCA XII)	15686894
Carbonic anhydrase 12	Ki	=	4.0	nM	8.4	Inhibitory constant against catalytic domain of human carbonic anhydrase XII	16039848
Carbonic anhydrase 7	Ki	=	4.3	nM	8.37	Ki value against human carbonic anhydrase VII	15686895
Carbonic anhydrase, alpha family	Ki	=	4.8	nM	8.32	Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s...	26691758
Unchecked	Ki	=	11.2	nM	7.95	Inhibition of Brucella suis carbonic anhydrase II by spectrophotometry at pH 8.3	21251841
Unchecked	Ki	=	12.1	nM	7.92	Inhibition of recombinant Vibrio cholerae carbonic anhydrase expressed in Escher...	23181552
Unchecked	Ki	=	12.1	nM	7.92	Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr...	26850377
Unchecked	Ki	=	12.1	nM	7.92	Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ...	26972117
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5	21251841
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase...	25773015
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C...	21757360
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl...	22285172
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1...	22424239
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati...	23391336
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by...	22883029
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by...	24314394
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay	24792813
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1...	25129169
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrati...	25533402
Carbonic anhydrase 2	Ki	=	19.0	nM	7.72	Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ...	28511911

Literature References

PubMed	DOI	Target Context	# Activities
26832216	10.1016/j.bmcl.2016.01.023	Unchecked	4
26174556	10.1016/j.bmcl.2015.06.079	Unchecked	3
25129169	10.1016/j.bmc.2014.07.048	Unchecked	3
25773015	10.1016/j.bmc.2015.02.045	Unchecked	3
24792813	10.1016/j.bmc.2014.04.006	Unchecked	3
26972117	10.1016/j.bmcl.2016.03.014	Unchecked	3
17482815	10.1016/j.bmcl.2007.04.063	Unchecked	2
22424239	10.1021/jm300203r	Carbonic anhydrase 2	2
19846301	10.1016/j.bmcl.2009.10.009	Carbonic anhydrase 2	2
21251841	10.1016/j.bmc.2010.12.048	Unchecked	2
24314394	10.1016/j.bmcl.2013.11.021	Unchecked	2
26920803	10.1016/j.bmcl.2016.02.032	Unchecked	2
21757360	10.1016/j.bmc.2011.06.038	Unchecked	2
26850377	10.1016/j.bmc.2016.01.037	Unchecked	2
22883029	10.1016/j.bmc.2012.07.024	Unchecked	2
28511911	10.1016/j.bmc.2017.05.007	Unchecked	2
24316122	10.1016/j.bmcl.2013.11.030	Unchecked	2
28025002	10.1016/j.bmcl.2016.12.035	Unchecked	2
33214843	10.1021/acsmedchemlett.0c00417	Unchecked	1
10843231	10.1016/s0960-894x(00)00178-5	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine