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Compound Detail

CHEMBL4632436

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NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3Cl)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4632436
Phase Preclinical
Structure Type MOL
InChI Key ZWAGEDFCAJXKDS-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

407.9
MW (Da)
1.59
ALogP
4
HBA
1
HBD
100.8
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H18ClN3O4S
MW 407.88
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -1.63

Activity Summary

Ki 11 meas. best 8.54

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 7
CHEMBL2326
 Ki 8.54 8.54 2.9 2
Carbonic anhydrase 2
CHEMBL205
 Ki 8.25 8.25 5.6 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.21 7.21 62.2 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.2 7.2 63.1 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.07 7.07 86.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.03 7.03 94.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 7 Ki = 2.9 nM 8.54 Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 7 Ki = 2.9 nM 8.54 Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 2 Ki = 5.6 nM 8.25 Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 2 Ki = 5.6 nM 8.25 Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 9 Ki = 62.2 nM 7.21 Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 9 Ki = 62.2 nM 7.21 Inhibition of full length human CA9 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 12 Ki = 63.1 nM 7.2 Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide... 32435417
Carbonic anhydrase 12 Ki = 63.1 nM 7.2 Inhibition of full length human CA12 incubated for 15 mins by phenol red dye bas... 34216985
Carbonic anhydrase 14 Ki = 86.1 nM 7.07 Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide... 32435417
Carbonic anhydrase 1 Ki = 94.4 nM 7.03 Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 1 Ki = 94.4 nM 7.03 Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye base... 34216985

Literature References

PubMed DOI Target Context # Activities
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 1 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 2 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 7 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 9 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 12 1
32435417 10.1021/acsmedchemlett.0c00062 Carbonic anhydrase 14 1
34216985 10.1016/j.bmc.2021.116279 Carbonic anhydrase 1 1
34216985 10.1016/j.bmc.2021.116279 Carbonic anhydrase 2 1
34216985 10.1016/j.bmc.2021.116279 Carbonic anhydrase 7 1
34216985 10.1016/j.bmc.2021.116279 Carbonic anhydrase 9 1
34216985 10.1016/j.bmc.2021.116279 Carbonic anhydrase 12 1

Data from ChEMBL 36 via Core Engine