Compound Detail

CHEMBL6919

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NS(=O)(=O)c1ccc(CO)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6919
Phase	Preclinical
Structure Type	MOL
InChI Key	UULCVOIRJRJPQS-UHFFFAOYSA-N

Targets

168

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

187.2

MW (Da)

-0.17

ALogP

HBA

HBD

80.4

PSA (Å²)

0.67

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C7H9NO3S
MW	187.22
Aromatic Rings	1
Heavy Atoms	12
NP-Likeness	-0.80

Activity Summary

Ki 166 meas. best 8.1

IC50 2 meas. best 5.24

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 2 CHEMBL205	Ki	8.1	7.1024	8.0	41
Carbonic anhydrase 9 CHEMBL3594	Ki	7.68	7.68	21.0	5
Carbonic anhydrase, alpha family CHEMBL3621035	Ki	7.67	7.67	21.2	1
Unchecked CHEMBL612545	Ki	7.37	6.0062	42.7	45
Carbonic anhydrase 1 CHEMBL261	Ki	7.26	6.2169	55.0	35
Carbonic anhydrase 7 CHEMBL2326	Ki	7.22	7.22	60.0	1
Carbonic anhydrase CHEMBL6185	Ki	7.21	7.21	61.0	1
Carbonic anhydrase 12 CHEMBL3242	Ki	6.66	6.66	220.0	2
Carbonic anhydrase CHEMBL5337	Ki	6.42	6.42	383.0	2
Carbonate dehydratase CHEMBL3745586	Ki	6.31	6.31	493.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.25	6.25	560.0	5
Carbonic anhydrase 4 CHEMBL3729	Ki	6.25	6.25	560.0	1
Carbonic anhydrase 2 CHEMBL1697676	Ki	6.21	6.21	623.0	1
Carbonic anhydrase CHEMBL1649055	Ki	6.19	6.19	642.0	1
Alpha carbonic anhydrase CHEMBL1075028	Ki	6.12	6.12	768.0	2
Carbonic anhydrase CHEMBL4211	Ki	6.06	6.06	870.0	2
Carbonic anhydrase 14 CHEMBL3510	Ki	5.42	5.42	3840.0	1
Astrosclerin-3 CHEMBL1944499	Ki	5.37	5.37	4260.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	5.34	5.34	4560.0	1
Carbonic anhydrase 2 CHEMBL205	IC50	5.24	5.24	5700.0	1
Carbonic anhydrase 6 CHEMBL3025	Ki	5.17	5.17	6680.0	3
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.13	5.13	7450.0	1
Carbonic anhydrase CHEMBL5931	Ki	5.05	5.05	8970.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	IC50	5.03	5.03	9300.0	1
Carbonic anhydrase 5A, mitochondrial CHEMBL4789	Ki	5.03	5.03	9300.0	1
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	5.02	5.02	9560.0	1
Delta carbonic anhydrase CHEMBL3097982	Ki	4.82	4.82	15200.0	1
Carbonic anhydrase 2 CHEMBL6068	Ki	4.42	4.42	38300.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 2	Ki	=	8.0	nM	8.1	Ki value against human carbonic anhydrase II	15686895
Carbonic anhydrase 9	Ki	=	21.0	nM	7.68	Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h...	12643899
Carbonic anhydrase 9	Ki	=	21.0	nM	7.68	Inhibitory constant against catalytic domain of human carbonic anhydrase IX	16039848
Carbonic anhydrase 9	Ki	=	21.0	nM	7.68	Inhibition of catalytic domain of human recombinant CA IX	17228881
Carbonic anhydrase 9	Ki	=	21.0	nM	7.68	Inhibition of human recombinant carbonic anhydrase 9 catalytic domain by stopped...	19193158
Carbonic anhydrase 9	Ki	=	21.0	nM	7.68	Inhibitory activity against human tumor-associated transmembrane carbonic anhydr...	15149691
Carbonic anhydrase, alpha family	Ki	=	21.2	nM	7.67	Inhibition of recombinant Thiomicrospira crunogena XCL-2 carbonic anhydrase by s...	26691758
Unchecked	Ki	=	42.7	nM	7.37	Inhibition of Vibrio cholerae alpha-carbonic anhydrase using CO2 as substrate pr...	26850377
Unchecked	Ki	=	42.7	nM	7.37	Inhibition of recombinant Vibrio cholerae alpha-carbonic anhydrase preincubated ...	26972117
Carbonic anhydrase 2	Ki	=	46.0	nM	7.34	Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ...	28025002
Carbonic anhydrase 2	Ki	=	46.0	nM	7.34	Inhibition of human carbonic anhydrase 2 incubated for 15 mins by stopped-flow C...	26920803
Carbonic anhydrase 2	Ki	=	46.0	nM	7.34	Inhibition of recombinant human carbonic anhydrase 2 preincubated for 15 mins by...	26972117
Carbonic anhydrase 2	Ki	=	46.0	nM	7.34	Inhibition of human Carbonic anhydrase2 using CO2 as substrate preincubated for ...	26850377
Carbonic anhydrase 2	Ki	=	46.0	nM	7.34	Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ...	28511911
Carbonic anhydrase 1	Ki	=	55.0	nM	7.26	Inhibition of human recombinant cytosolic isozyme CA I by stopped-flow CO2 hydra...	17228881
Carbonic anhydrase 1	Ki	=	55.0	nM	7.26	Inhibition of human recombinant carbonic anhydrase 1 by stopped-flow CO2 hydrase...	16539401
Carbonic anhydrase 1	Ki	=	55.0	nM	7.26	Inhibition of human recombinant carbonic anhydrase 1 by stopped flow CO2 hydrati...	19317447
Carbonic anhydrase 1	Ki	=	55.0	nM	7.26	Ki value against human carbonic anhydrase I	15686895
Carbonic anhydrase 1	Ki	=	55.0	nM	7.26	Ki value against human carbonic anhydrase I (hCA I)	15686894
Carbonic anhydrase 1	Ki	=	55.0	nM	7.26	Inhibition of human recombinant CA1	16459077

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
10649985	10.1021/jm990479+	Carbonic anhydrase 1	1

Data from ChEMBL 36 via Core Engine