Compound Detail

CHEMBL7146

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Nc1ccc(S(=O)(=O)NCCc2ccc(S(N)(=O)=O)cc2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL7146
Phase	Preclinical
Structure Type	MOL
InChI Key	WODATDPNMUWSHD-UHFFFAOYSA-N

Targets

141

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

355.4

MW (Da)

0.44

ALogP

HBA

HBD

132.3

PSA (Å²)

0.65

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C14H17N3O4S2
MW	355.44
Aromatic Rings	2
Heavy Atoms	23
NP-Likeness	-1.23

Activity Summary

Ki 141 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 13 CHEMBL2186	Ki	8.89	8.805	1.3	2
Carbonic anhydrase 12 CHEMBL3242	Ki	8.35	8.35	4.5	2
Carbonic anhydrase 7 CHEMBL2326	Ki	8.19	8.19	6.5	1
Carbonate dehydratase CHEMBL3745586	Ki	8.01	8.01	9.7	1
Astrosclerin-3 CHEMBL1944499	Ki	7.8	7.8	16.0	1
Alpha carbonic anhydrase CHEMBL1075028	Ki	7.71	7.71	19.7	2
Carbonic anhydrase 6 CHEMBL3025	Ki	7.62	7.62	24.0	3
Carbonic anhydrase 9 CHEMBL3594	Ki	7.62	7.62	24.0	7
Unchecked CHEMBL612545	Ki	7.6	6.5419	25.2	36
Carbonic anhydrase 2 CHEMBL205	Ki	7.52	7.3297	30.0	35
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	7.38	7.38	42.0	1
AGAP002992-PA CHEMBL3399914	Ki	7.33	7.33	47.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	7.2	7.2	63.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	7.14	7.14	72.0	1
Carbonic anhydrase 14 CHEMBL3510	Ki	7.12	7.12	76.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	7.02	6.5453	95.0	30
Carbonic anhydrase CHEMBL4211	Ki	7.02	6.98	96.0	2
Carbonic anhydrase CHEMBL6185	Ki	7.01	7.01	98.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	6.92	6.92	121.0	1
Carbonic anhydrase CHEMBL5931	Ki	6.81	6.81	154.0	1
PROBABLE TRANSMEMBRANE CARBONIC ANHYDRASE (CARBONATE DEHYDRATASE) (CARBONIC DEHYDRATASE) CHEMBL5767	Ki	6.77	6.77	170.0	1
Carbonic anhydrase, alpha family CHEMBL3621035	Ki	6.4	6.4	402.0	1
Carbonic anhydrase 2 CHEMBL1697676	Ki	6.21	6.21	624.0	1
Carbonic anhydrase CHEMBL5337	Ki	6.14	6.14	727.0	2
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	6.07	6.07	853.0	2
Delta carbonic anhydrase CHEMBL3097982	Ki	6.06	6.06	862.0	1
Carbonic anhydrase CHEMBL1649055	Ki	6.04	6.04	902.0	1
Carbonic anhydrase 2 CHEMBL6068	Ki	5.64	5.64	2290.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 13	Ki	=	1.3	nM	8.89	Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C...	15203157
Carbonic anhydrase 13	Ki	=	1.9	nM	8.72	Ki value against murine carbonic anhydrase XIII	15686895
Carbonic anhydrase 12	Ki	=	4.5	nM	8.35	Ki value against human carbonic anhydrase XII (hCA XII)	15686894
Carbonic anhydrase 12	Ki	=	4.5	nM	8.35	Inhibitory constant against catalytic domain of human carbonic anhydrase XII	16039848
Carbonic anhydrase 7	Ki	=	6.5	nM	8.19	Ki value against human carbonic anhydrase VII	15686895
Carbonate dehydratase	Ki	=	9.7	nM	8.01	Inhibition of recombinant Sulfurihydrogenibium yellowstonense YO3AOP1 carbonic a...	26691758
Astrosclerin-3	Ki	=	16.0	nM	7.8	Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Esche...	22285172
Alpha carbonic anhydrase	Ki	=	19.7	nM	7.71	Inhibition of cloned Stylophora pistillata alpha-CA expressed in human HEK293 ce...	19520577
Alpha carbonic anhydrase	Ki	=	19.7	nM	7.71	Inhibition of Stylophora pistillata carbonic anhydrase by stopped-flow CO2 hydra...	21208801
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibitory constant against human Carbonic anhydrase IX	15837325
Carbonic anhydrase 6	Ki	=	24.0	nM	7.62	Inhibition of human recombinant CA6 by stopped-flow CO2 hydration assay	21208801
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped...	19193158
Carbonic anhydrase 6	Ki	=	24.0	nM	7.62	Inhibition of human full length recombinant carbonic anhydrase 6 by stopped flow...	19193158
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibition of catalytic domain of human recombinant CA IX	17228881
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibitory constant against catalytic domain of human carbonic anhydrase IX	16039848
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibitory activity against human carbonic anhydrase IX (hCA IX) by using CO2 hy...	15203157
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibitory activity against human tumor-associated transmembrane carbonic anhydr...	15149691
Carbonic anhydrase 9	Ki	=	24.0	nM	7.62	Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h...	12643899
Carbonic anhydrase 6	Ki	=	24.0	nM	7.62	Inhibition of full length human recombinant CA VI	17228881
Unchecked	Ki	=	25.2	nM	7.6	Inhibition of Legionella pneumophilia subsp. Pneumophila strain Philadelphia-1 c...	24792813

Literature References

PubMed	DOI	Target Context	# Activities
26832216	10.1016/j.bmcl.2016.01.023	Unchecked	4
24792813	10.1016/j.bmc.2014.04.006	Unchecked	3
25773015	10.1016/j.bmc.2015.02.045	Unchecked	3
26972117	10.1016/j.bmcl.2016.03.014	Unchecked	3
25129169	10.1016/j.bmc.2014.07.048	Unchecked	3
17482815	10.1016/j.bmcl.2007.04.063	Unchecked	2
19846301	10.1016/j.bmcl.2009.10.009	Carbonic anhydrase 2	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
22424239	10.1021/jm300203r	Carbonic anhydrase 2	2
26850377	10.1016/j.bmc.2016.01.037	Unchecked	2
21251841	10.1016/j.bmc.2010.12.048	Unchecked	2
28511911	10.1016/j.bmc.2017.05.007	Unchecked	2
24316122	10.1016/j.bmcl.2013.11.030	Unchecked	2
33214843	10.1021/acsmedchemlett.0c00417	Unchecked	1
15686895	10.1016/j.bmcl.2004.12.052	Carbonic anhydrase 13	1
15686895	10.1016/j.bmcl.2004.12.052	Carbonic anhydrase 7	1
12643899	10.1016/s0960-894x(03)00091-x	Carbonic anhydrase 1	1
15149691	10.1016/j.bmcl.2004.03.099	Carbonic anhydrase 9	1

Data from ChEMBL 36 via Core Engine