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Compound Detail

CHEMBL4643115

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NS(=O)(=O)c1ccc(C(=O)N2CCN(C(=O)c3ccccc3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4643115
Phase Preclinical
Structure Type MOL
InChI Key TXDAONSRHLRCLF-UHFFFAOYSA-N
6
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

373.4
MW (Da)
0.93
ALogP
4
HBA
1
HBD
100.8
PSA (Ų)
0.86
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 C18H19N3O4S
MW 373.43
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -1.19

Activity Summary

Ki 11 meas. best 8.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 8.43 8.43 3.7 2
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.07 8.07 8.5 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.43 7.43 37.1 2
Carbonic anhydrase 1
CHEMBL261
 Ki 7.16 7.16 69.1 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.15 7.15 70.7 2
Carbonic anhydrase 14
CHEMBL3510
 Ki 7.07 7.07 85.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 3.7 nM 8.43 Inhibition of human CA2 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 2 Ki = 3.7 nM 8.43 Inhibition of recombinant human CA2 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 12 Ki = 8.5 nM 8.07 Inhibition of human CA12 preincubated for 15 mins by stopped-flow carbon dioxide... 32435417
Carbonic anhydrase 12 Ki = 8.5 nM 8.07 Inhibition of full length human CA12 incubated for 15 mins by phenol red dye bas... 34216985
Carbonic anhydrase 9 Ki = 37.1 nM 7.43 Inhibition of human CA9 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 9 Ki = 37.1 nM 7.43 Inhibition of full length human CA9 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 1 Ki = 69.1 nM 7.16 Inhibition of human CA1 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 1 Ki = 69.1 nM 7.16 Inhibition of recombinant human CA1 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 7 Ki = 70.7 nM 7.15 Inhibition of human CA7 preincubated for 15 mins by stopped-flow carbon dioxide ... 32435417
Carbonic anhydrase 7 Ki = 70.7 nM 7.15 Inhibition of recombinant human CA7 incubated for 15 mins by phenol red dye base... 34216985
Carbonic anhydrase 14 Ki = 85.5 nM 7.07 Inhibition of human CA14 preincubated for 15 mins by stopped-flow carbon dioxide... 32435417

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