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Compound Detail

CHEMBL71611

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Nc1c(F)cc(S(=O)(=O)Nc2nnc(S(N)(=O)=O)s2)cc1Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL71611
Phase Preclinical
Structure Type MOL
InChI Key HOLJYLOVIHBQHO-UHFFFAOYSA-N
16
Targets
29
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

387.8
MW (Da)
0.36
ALogP
8
HBA
3
HBD
158.1
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H7ClFN5O4S3
MW 387.83
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness -2.36

Activity Summary

Ki 29 meas. best 9.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 9.52 9.52 0.3 5
Carbonic anhydrase 13
CHEMBL3912
 Ki 9.15 9.15 0.7 1
Carbonic anhydrase 14
CHEMBL3510
 Ki 9.05 9.05 0.9 1
Carbonic anhydrase 1
CHEMBL261
 Ki 8.85 8.85 1.4 5
Carbonic anhydrase 4
CHEMBL281
 Ki 8.7 8.7 2.0 1
Astrosclerin-3
CHEMBL1944499
 Ki 8.55 8.55 2.8 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.54 8.54 2.9 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.89 7.89 13.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.82 7.82 15.0 1
Carbonic anhydrase 5B, mitochondrial
CHEMBL3969
 Ki 7.75 7.75 18.0 1
Carbonic anhydrase 5A, mitochondrial
CHEMBL4789
 Ki 7.68 7.68 21.0 1
Carbonic anhydrase 15
CHEMBL5973
 Ki 7.52 7.52 30.0 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.42 7.41 38.0 2
Unchecked
CHEMBL612545
 Ki 7.42 6.905 38.0 4
Carbonic anhydrase 6
CHEMBL3025
 Ki 7.39 7.39 41.0 1
Carbonic anhydrase 3
CHEMBL2885
 Ki 4.75 4.42 18000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 0.3 nM 9.52 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 2 Ki = 0.3 nM 9.52 Inhibition of human carbonic anhydrase II by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 2 Ki = 0.3 nM 9.52 Inhibition of human recombinant carbonic anhydrase 2 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 2 Ki = 0.3 nM 9.52 Inhibition of human recombinant carbonic anhydrase 2 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 2 Ki = 0.3 nM 9.52 Inhibition constant (Ki) against human cloned carbonic anhydrase II (CAH) 12747790
Carbonic anhydrase 13 Ki = 0.7 nM 9.15 Inhibition of human recombinant carbonic anhydrase 13 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 14 Ki = 0.9 nM 9.05 Inhibition of human recombinant carbonic anhydrase 14 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 1 Ki = 1.4 nM 8.85 Inhibition constant determined against human cloned carbonic anhydrase I 12747790
Carbonic anhydrase 1 Ki = 1.4 nM 8.85 Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 1 Ki = 1.4 nM 8.85 Inhibition of human carbonic anhydrase I by spectrophotometry at pH 7.5 21251841
Carbonic anhydrase 1 Ki = 1.4 nM 8.85 Inhibition of human recombinant carbonic anhydrase 1 at pH 7.5 by stopped flow C... 21757360
Carbonic anhydrase 1 Ki = 1.4 nM 8.85 Inhibition of human recombinant carbonic anhydrase 1 after 15 mins by stopped fl... 22285172
Carbonic anhydrase 4 Ki = 2.0 nM 8.7 Inhibition constant against bovine Carbonic anhydrase IV, isolated from lung mic... 12747790
Astrosclerin-3 Ki = 2.8 nM 8.55 Inhibition of GST-tagged astrosclera willeyana Astrosclerin-3 expressed in Esche... 22285172
Carbonic anhydrase 7 Ki = 2.9 nM 8.54 Inhibition of human recombinant carbonic anhydrase 7 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 12 Ki = 13.0 nM 7.89 Inhibition of human recombinant carbonic anhydrase 12 after 15 mins by stopped-f... 20605094
Carbonic anhydrase 4 Ki = 15.0 nM 7.82 Inhibition of human recombinant carbonic anhydrase 4 after 15 mins by stopped-fl... 20605094
Carbonic anhydrase 5B, mitochondrial Ki = 18.0 nM 7.75 Inhibition of human recombinant carbonic anhydrase 5b after 15 mins by stopped-f... 20605094
Carbonic anhydrase 5A, mitochondrial Ki = 21.0 nM 7.68 Inhibition of human recombinant carbonic anhydrase 5a after 15 mins by stopped-f... 20605094
Carbonic anhydrase 15 Ki = 30.0 nM 7.52 Inhibition of mouse recombinant carbonic anhydrase 15 after 15 mins by stopped-f... 20605094

Literature References

PubMed DOI Target Context # Activities
21251841 10.1016/j.bmc.2010.12.048 Unchecked 2
21757360 10.1016/j.bmc.2011.06.038 Unchecked 2
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 5A, mitochondrial 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 15 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 14 1
22285172 10.1016/j.bmc.2012.01.007 Carbonic anhydrase 2 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 12 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 9 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 7 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 6 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 5B, mitochondrial 1
12747790 10.1021/jm021123s Carbonic anhydrase 1 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 4 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 3 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 2 1
20605094 10.1016/j.bmcl.2010.06.082 Carbonic anhydrase 1 1
20158185 10.1021/jm901855h Carbonic anhydrase 1
17826101 10.1016/j.bmc.2007.08.037 Carbonic anhydrase 3 1
12747790 10.1021/jm021123s Carbonic anhydrase 9 1
12747790 10.1021/jm021123s Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine