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Compound Detail

CHEMBL6852

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Nc1cccc(S(N)(=O)=O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6852
Phase Preclinical
Structure Type MOL
InChI Key JPVKCHIPRSQDKL-UHFFFAOYSA-N
13
Targets
109
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

172.2
MW (Da)
-0.08
ALogP
3
HBA
2
HBD
86.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H8N2O2S
MW 172.21
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -1.66

Activity Summary

Ki 109 meas. best 7.5

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase
CHEMBL3596083
 Ki 7.5 7.5 32.0 1
Unchecked
CHEMBL612545
 Ki 7.17 5.9961 68.0 33
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.9 6.9 125.0 1
Carbonic anhydrase
CHEMBL3932
 Ki 6.77 6.34 170.0 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.62 6.558 240.0 25
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.62 6.62 238.0 3
Delta carbonic anhydrase
CHEMBL3097982
 Ki 6.53 6.53 295.0 1
AGAP002992-PA
CHEMBL3399914
 Ki 6.05 6.05 887.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 5.66 5.66 2200.0 7
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.66 5.385 2200.0 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 5.32 5.32 4800.0 1
Carbonic anhydrase
CHEMBL3926
 Ki 4.84 4.84 14300.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.6 4.525 25000.0 22

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase Ki = 32.0 nM 7.5 Inhibition of Pseudomonas aeruginosa PAO1 type-2 beta-carbonic anhydrase psCA3 e... 26068018
Unchecked Ki = 68.0 nM 7.17 Inhibition of Vibrio cholerae beta carbonic anhydrase pre-incubated for 15 mins ... 33214843
Unchecked Ki = 73.9 nM 7.13 Inhibition of recombinant Enterobacter sp. B13 beta carbonic anhydrase incubated... 26920803
Unchecked Ki = 83.5 nM 7.08 Inhibition of recombinant Colwellia psychrerythraea gamma carbonic anhydrase pre... 26832216
Carbonic anhydrase 12 Ki = 125.0 nM 6.9 Inhibitory constant against catalytic domain of human carbonic anhydrase XII 16039848
Carbonic anhydrase Ki = 170.0 nM 6.77 Inhibitory activity against alpha carbonic anhydrase (Zn-Cam) from Methanosarcin... 15546717
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibitory activity against Human carbonic anhydrase II 11906288
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibition of human carbonic anhydrase II 12643899
Carbonic anhydrase 9 Ki = 238.0 nM 6.62 Inhibitory activity against human cloned carbonic anhydrase isozyme IX, by CO2 h... 12643899
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibitory activity against human carbonic anhydrase II (CA2) 10649985
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibition of cloned isozyme, human carbonic anhydrase II 11229775
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibition of human carbonic anhydrase II (hCA II) 10843231
Carbonic anhydrase 9 Ki = 238.0 nM 6.62 Inhibitory activity against human tumor-associated transmembrane carbonic anhydr... 15149691
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibitory activity against human recombinant carbonic anhydrase II 10411484
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibitory activity against human recombinant carbonic anhydrase II (CA2) 10479300
Carbonic anhydrase 9 Ki = 238.0 nM 6.62 Inhibitory constant against catalytic domain of human carbonic anhydrase IX 16039848
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibition of human recombinant carbonic anhydrase 2 preincubated for 15 mins by... 22883029
Carbonic anhydrase 2 Ki = 240.0 nM 6.62 Inhibitory activity against human carbonic anhydrase II (hCAII) 15686931
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human carbonic anhydrase-2 assessed as reduction in CO2 hydration ... 28511911
Carbonic anhydrase 2 Ki = 295.0 nM 6.53 Inhibition of human carbonic anhydrase 2 assessed as reduction in CO2 hydration ... 28025002

Literature References

PubMed DOI Target Context # Activities
26832216 10.1016/j.bmcl.2016.01.023 Unchecked 4
25773015 10.1016/j.bmc.2015.02.045 Unchecked 3
15546717 10.1016/j.bmcl.2004.09.085 Carbonic anhydrase 3
24792813 10.1016/j.bmc.2014.04.006 Unchecked 3
26972117 10.1016/j.bmcl.2016.03.014 Unchecked 3
26174556 10.1016/j.bmcl.2015.06.079 Unchecked 3
25129169 10.1016/j.bmc.2014.07.048 Unchecked 3
15686931 10.1016/j.bmcl.2004.12.009 Carbonic anhydrase 4 2
26920803 10.1016/j.bmcl.2016.02.032 Unchecked 2
26850377 10.1016/j.bmc.2016.01.037 Unchecked 2
28025002 10.1016/j.bmcl.2016.12.035 Unchecked 2
24314394 10.1016/j.bmcl.2013.11.021 Unchecked 2
24316122 10.1016/j.bmcl.2013.11.030 Unchecked 2
22883029 10.1016/j.bmc.2012.07.024 Unchecked 2
28511911 10.1016/j.bmc.2017.05.007 Unchecked 2
33214843 10.1021/acsmedchemlett.0c00417 Unchecked 1
10649985 10.1021/jm990479+ Carbonic anhydrase 1 1
2709382 10.1021/jm00125a005 Carbonic anhydrase 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 2 1
12643899 10.1016/s0960-894x(03)00091-x Carbonic anhydrase 1 1

Data from ChEMBL 36 via Core Engine