Compound Detail

CHEMBL6853

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Nc1ccc(S(N)(=O)=O)cc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL6853
Phase	Preclinical
Structure Type	MOL
InChI Key	HVFBADWBKHAPKV-UHFFFAOYSA-N

Targets

193

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

190.2

MW (Da)

0.06

ALogP

HBA

HBD

86.2

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C6H7FN2O2S
MW	190.20
Aromatic Rings	1
Heavy Atoms	12
NP-Likeness	-1.92

Activity Summary

Ki 191 meas. best 8.96

IC50 2 meas. best 5.52

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Carbonic anhydrase 12 CHEMBL3242	Ki	8.96	8.96	1.1	2
Carbonic anhydrase 13 CHEMBL2186	Ki	7.3	7.3	50.0	2
Carbonic anhydrase 2 CHEMBL205	Ki	7.22	7.1882	60.0	49
Unchecked CHEMBL612545	Ki	7.17	5.8898	68.3	42
Carbonate dehydratase CHEMBL3745586	Ki	7.17	7.17	68.3	1
Alpha carbonic anhydrase CHEMBL1075028	Ki	7.12	7.12	75.1	2
Carbonic anhydrase 7 CHEMBL2326	Ki	7.12	7.12	75.0	1
Carbonic anhydrase 15 CHEMBL5973	Ki	7.1	7.1	79.0	1
Carbonic anhydrase, alpha family CHEMBL3621035	Ki	7.09	7.09	82.1	1
Carbonic anhydrase 6 CHEMBL3025	Ki	7.02	7.02	96.0	3
Carbonic anhydrase CHEMBL6185	Ki	7.01	7.01	98.0	1
Carbonic anhydrase 4 CHEMBL281	Ki	6.75	6.75	180.0	8
Carbonic anhydrase 14 CHEMBL3510	Ki	6.75	6.75	180.0	1
Carbonic anhydrase 4 CHEMBL3729	Ki	6.75	6.395	180.0	2
Carbonic anhydrase 9 CHEMBL3594	Ki	6.61	6.61	245.0	7
Carbonic anhydrase CHEMBL5931	Ki	6.41	6.41	389.0	1
Carbonic anhydrase CHEMBL3932	Ki	6.38	6.195	420.0	2
Carbonic anhydrase CHEMBL1649055	Ki	6.31	6.31	493.0	1
Delta carbonic anhydrase CHEMBL3097982	Ki	6.27	6.27	534.0	1
Carbonic anhydrase 2 CHEMBL1697676	Ki	6.09	6.09	809.0	1
Astrosclerin-3 CHEMBL1944499	Ki	6.05	6.05	890.0	1
AGAP002992-PA CHEMBL3399914	Ki	6.04	6.04	902.0	1
Carbonic anhydrase CHEMBL4211	Ki	5.91	5.895	1230.0	2
Carbonic anhydrase CHEMBL5337	Ki	5.91	5.91	1240.0	2
Carbonic anhydrase 2 CHEMBL205	IC50	5.52	5.52	3000.0	1
Carbonic anhydrase 5B, mitochondrial CHEMBL3969	Ki	5.38	5.38	4220.0	1
Carbonic anhydrase 1 CHEMBL261	Ki	5.08	5.08	8300.0	41
Beta-carbonic anhydrase 1 CHEMBL5631	Ki	5.06	5.06	8740.0	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
Carbonic anhydrase 2 CHEMBL6068	Ki	4.54	4.54	28900.0	1
Carbonic anhydrase CHEMBL3926	Ki	4.27	4.27	53400.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Carbonic anhydrase 12	Ki	=	1.1	nM	8.96	Inhibitory constant against catalytic domain of human carbonic anhydrase XII	16039848
Carbonic anhydrase 12	Ki	=	1.1	nM	8.96	Ki value against human carbonic anhydrase XII (hCA XII)	15686894
Carbonic anhydrase 13	Ki	=	50.0	nM	7.3	Inhibitory activity against murine carbonic anhydrase XIII (mCA XIII) by using C...	15203157
Carbonic anhydrase 13	Ki	=	50.0	nM	7.3	Ki value against murine carbonic anhydrase XIII	15686895
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition of human recombinant CA2	16459077
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against human carbonic anhydrase II (CA2)	10649985
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against human carbonic anhydrase II (hCA II) by using estera...	15203157
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against human recombinant cytosolic CA2	16302824
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition of human recombinant carbonic anhydrase 2 by stopped-flow CO2 hydrase...	16539401
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against human recombinant carbonic anhydrase II	10411484
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against Human carbonic anhydrase II	11906288
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Ki value against human carbonic anhydrase II (hCA II)	15686894
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH)	12747790
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition of human carbonic anhydrase II	12643899
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition of human carbonic anhydrase II (hCA II)	10843231
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition of human recombinant cytosolic isozyme CA II by stopped-flow CO2 hydr...	17228881
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Ki value against human carbonic anhydrase II	15686895
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibition of cloned isozyme, human carbonic anhydrase II	11229775
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against human carbonic anhydrase II (hCAII)	15686931
Carbonic anhydrase 2	Ki	=	60.0	nM	7.22	Inhibitory activity against human recombinant carbonic anhydrase II (CA2)	10479300

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
15546717	10.1016/j.bmcl.2004.09.085	Carbonic anhydrase	3
25773015	10.1016/j.bmc.2015.02.045	Unchecked	3
25129169	10.1016/j.bmc.2014.07.048	Unchecked	3
22386980	10.1016/j.bmc.2012.02.029	Carbonic anhydrase 2	3
26972117	10.1016/j.bmcl.2016.03.014	Unchecked	3
26174556	10.1016/j.bmcl.2015.06.079	Unchecked	3
15686931	10.1016/j.bmcl.2004.12.009	Carbonic anhydrase 4	2
21251841	10.1016/j.bmc.2010.12.048	Unchecked	2
24314394	10.1016/j.bmcl.2013.11.021	Unchecked	2
24316122	10.1016/j.bmcl.2013.11.030	Unchecked	2
17482815	10.1016/j.bmcl.2007.04.063	Unchecked	2
22883029	10.1016/j.bmc.2012.07.024	Unchecked	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
26850377	10.1016/j.bmc.2016.01.037	Unchecked	2
19846301	10.1016/j.bmcl.2009.10.009	Carbonic anhydrase 2	2
21757360	10.1016/j.bmc.2011.06.038	Unchecked	2
26920803	10.1016/j.bmcl.2016.02.032	Unchecked	2
28025002	10.1016/j.bmcl.2016.12.035	Unchecked	2

Data from ChEMBL 36 via Core Engine