Compound Detail

CHEMBL268439

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Nc1ccc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL268439
Phase	Preclinical
Structure Type	MOL
InChI Key	BDLSLORLEPSOGW-UHFFFAOYSA-N

Targets

165

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

335.4

MW (Da)

-0.43

ALogP

HBA

HBD

158.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C8H9N5O4S3
MW	335.39
Aromatic Rings	2
Heavy Atoms	20
NP-Likeness	-1.95

Activity Summary

Ki 165 meas. best 9.23

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	9.23	6.5678	0.6	46
Carbonic anhydrase 2 CHEMBL205	Ki	8.7	8.574	2.0	42
Carbonic anhydrase 13 CHEMBL2186	Ki	8.7	8.7	2.0	1
Astrosclerin-3 CHEMBL1944499	Ki	8.41	8.41	3.9	1
Carbonic anhydrase 4 CHEMBL281	Ki	8.3	8.2986	5.0	7
Carbonate dehydratase CHEMBL3745586	Ki	8.26	8.26	5.5	1
Carbonic anhydrase, alpha family CHEMBL3621035	Ki	8.25	8.25	5.6	1
Carbonic anhydrase 1 CHEMBL261	Ki	8.22	7.8933	6.0	36
AGAP002992-PA CHEMBL3399914	Ki	8.17	8.17	6.8	1
Carbonic anhydrase 14 CHEMBL3510	Ki	7.89	7.89	13.0	1
Alpha carbonic anhydrase CHEMBL1075028	Ki	7.56	7.56	27.6	2
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.52	7.52	30.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	7.47	7.47	34.0	1
Carbonic anhydrase 9 CHEMBL3594	Ki	7.42	7.42	38.0	8
Carbonic anhydrase 2 CHEMBL1697676	Ki	7.38	7.38	42.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	7.14	7.14	73.0	2
Carbonic anhydrase 12 CHEMBL3242	Ki	7.07	7.07	85.0	2
Carbonic anhydrase CHEMBL6185	Ki	6.97	6.97	106.0	1
Carbonic anhydrase CHEMBL5931	Ki	6.91	6.91	124.0	1
Carbonic anhydrase CHEMBL4211	Ki	6.67	6.62	213.0	2
Carbonic anhydrase CHEMBL1649055	Ki	6.48	6.48	333.0	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	6.04	6.04	905.0	1
Carbonic anhydrase 2 CHEMBL6068	Ki	6.01	6.01	978.0	1
Carbonic anhydrase CHEMBL5337	Ki	5.96	5.96	1092.0	2
Delta carbonic anhydrase CHEMBL3097982	Ki	4.91	4.91	12350.0	1
Carbonic anhydrase 3 CHEMBL2885	Ki	4.74	4.74	18100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	0.59	nM	9.23	Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ...	26972117
Unchecked	Ki	=	0.59	nM	9.23	Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr...	26850377
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant Carbonic anhydrase 2 compound preincubated for 1...	25129169
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant CA2 by stopped-flow CO2 hydration assay	21208801
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5	21251841
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C...	21757360
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl...	22285172
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins measured for 1...	22424239
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrati...	23391336
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by...	24314394
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human carbonic anhydrase-2 by stopped-flow CO2 hydration assay	24792813
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase-2 by stopped flow CO2 hydrase...	26174556
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibitory activity against human carbonic anhydrase II (hCA II) by using estera...	15203157
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human cytosolic carbonic anhydrase 2 preincubated for 15 mins by s...	27485387
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human carbonic anhydrase 2 preincubated for 15 mins by CO2 hydrase...	26832216
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of recombinant human carbonic anhydrase-2 by stopped flow CO2 hydrase...	26691758
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase 2 by stopped flow CO2 hydrase...	25773015
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrati...	25533402
Carbonic anhydrase 13	Ki	=	2.0	nM	8.7	Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C...	15203157
Carbonic anhydrase 2	Ki	=	2.0	nM	8.7	Inhibition of human carbonic anhydrase 2 pre-incubated for 15 mins by stopped-fl...	25882523

Literature References

PubMed	DOI	Target Context	# Activities
15084132	10.1021/jm031079w	Unchecked	6
26832216	10.1016/j.bmcl.2016.01.023	Unchecked	4
26972117	10.1016/j.bmcl.2016.03.014	Unchecked	3
24792813	10.1016/j.bmc.2014.04.006	Unchecked	3
25129169	10.1016/j.bmc.2014.07.048	Unchecked	3
26174556	10.1016/j.bmcl.2015.06.079	Unchecked	3
25773015	10.1016/j.bmc.2015.02.045	Unchecked	3
22424239	10.1021/jm300203r	Carbonic anhydrase 2	2
26850377	10.1016/j.bmc.2016.01.037	Unchecked	2
26920803	10.1016/j.bmcl.2016.02.032	Unchecked	2
21251841	10.1016/j.bmc.2010.12.048	Unchecked	2
28025002	10.1016/j.bmcl.2016.12.035	Unchecked	2
14971907	10.1021/jm031057+	Unchecked	2
28511911	10.1016/j.bmc.2017.05.007	Unchecked	2
24316122	10.1016/j.bmcl.2013.11.030	Unchecked	2
22883029	10.1016/j.bmc.2012.07.024	Unchecked	2
19846301	10.1016/j.bmcl.2009.10.009	Carbonic anhydrase 2	2
24314394	10.1016/j.bmcl.2013.11.021	Unchecked	2
17482815	10.1016/j.bmcl.2007.04.063	Unchecked	2
21757360	10.1016/j.bmc.2011.06.038	Unchecked	2

Data from ChEMBL 36 via Core Engine