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Compound Detail

CHEMBL4077244

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NS(=O)(=O)c1ccc(CC/N=C2\C(=O)Nc3ccc(Cl)cc32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077244
Phase Preclinical
Structure Type MOL
InChI Key KULAYSBOYLCMAI-UHFFFAOYSA-N
8
Targets
8
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

363.8
MW (Da)
1.97
ALogP
4
HBA
2
HBD
101.6
PSA (Ų)
0.87
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 C16H14ClN3O3S
MW 363.83
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -1.15

Activity Summary

Ki 6 meas. best 8.01
IC50 2 meas. best 5.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.01 8.01 9.7 1
Carbonic anhydrase 2
CHEMBL205
 Ki 7.75 7.75 17.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.54 7.54 28.7 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 7.36 7.36 43.6 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 7.34 7.34 46.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 7.19 7.19 64.1 1
HCT-116
CHEMBL394
 IC50 5.43 5.43 3670.0 1
MCF7
CHEMBL387
 IC50 4.62 4.62 23900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 9.7 nM 8.01 Inhibition of human carbonic anhydrase 12 assessed as inhibition constant preinc... 37556946
Carbonic anhydrase 2 Ki = 17.9 nM 7.75 Inhibition of human recombinant carbonic anhydrase 2 incubated for 15 mins prior... 28109946
Carbonic anhydrase 9 Ki = 28.7 nM 7.54 Inhibition of human carbonic anhydrase 9 assessed as inhibition constant preincu... 37556946
Carbonic anhydrase 7 Ki = 43.6 nM 7.36 Inhibition of human recombinant carbonic anhydrase 7 incubated for 15 mins prior... 28109946
Carbonic anhydrase 4 Ki = 46.1 nM 7.34 Inhibition of human recombinant carbonic anhydrase 4 incubated for 15 mins prior... 28109946
Carbonic anhydrase 1 Ki = 64.1 nM 7.19 Inhibition of human recombinant carbonic anhydrase 1 incubated for 15 mins prior... 28109946
HCT-116 IC50 = 3670.0 nM 5.43 Antiproliferative activity against human HCT-116 cells assessed as inhibition of... 37556946
MCF7 IC50 = 23900.0 nM 4.62 Antiproliferative activity against human MCF7 cells assessed as inhibition of ce... 37556946

Literature References

PubMed DOI Target Context # Activities
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 1 1
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 2 1
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 4 1
28109946 10.1016/j.ejmech.2017.01.017 Carbonic anhydrase 7 1
37556946 10.1016/j.ejmech.2023.115707 Carbonic anhydrase 9 1
37556946 10.1016/j.ejmech.2023.115707 Carbonic anhydrase 12 1
37556946 10.1016/j.ejmech.2023.115707 HCT-116 1
37556946 10.1016/j.ejmech.2023.115707 MCF7 1

Data from ChEMBL 36 via Core Engine