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Compound Detail

CHEMBL4521083

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CN1C(=O)NS(=O)(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4521083
Phase Preclinical
Structure Type MOL
InChI Key RQCMUVKZNMGOOY-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

212.2
MW (Da)
0.53
ALogP
3
HBA
1
HBD
66.5
PSA (Ų)
0.68
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C8H8N2O3S
MW 212.23
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.06

Activity Summary

IC50 7 meas. best 5.15
Ki 6 meas. best 6.86

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 6.86 6.86 139.5 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 6.74 6.74 181.5 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.07 6.07 853.1 1
Carbonic anhydrase 1
CHEMBL261
 Ki 5.47 5.47 3406.0 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.46 5.46 3459.0 1
HCT-116
CHEMBL394
 IC50 5.15 5.055 7130.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 5.12 5.12 7507.0 1
A549
CHEMBL392
 IC50 4.79 4.745 16340.0 2
PC-3
CHEMBL390
 IC50 4.77 4.695 16930.0 2
WI-38
CHEMBL614391
 IC50 4.39 4.39 40890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 139.5 nM 6.86 Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 12 Ki = 181.5 nM 6.74 Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior t... 31794211
Carbonic anhydrase 2 Ki = 853.1 nM 6.07 Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 1 Ki = 3406.0 nM 5.47 Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 4 Ki = 3459.0 nM 5.46 Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to... 31794211
HCT-116 IC50 = 7130.0 nM 5.15 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
Carbonic anhydrase 7 Ki = 7507.0 nM 5.12 Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... 31794211
HCT-116 IC50 = 10880.0 nM 4.96 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
A549 IC50 = 16340.0 nM 4.79 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
PC-3 IC50 = 16930.0 nM 4.77 Antiproliferative activity against human PC3 cells measured after 72 hrs under C... 31794211
A549 IC50 = 19860.0 nM 4.7 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
PC-3 IC50 = 23760.0 nM 4.62 Antiproliferative activity against human PC3 cells measured after 72 hrs under n... 31794211
WI-38 IC50 = 40890.0 nM 4.39 Cytotoxicty activity against human WI38 cells measured after 72 hrs by MTT assay 31794211

Literature References

PubMed DOI Target Context # Activities
31794211 10.1021/acs.jmedchem.9b01669 Unchecked 3
31794211 10.1021/acs.jmedchem.9b01669 A549 2
31794211 10.1021/acs.jmedchem.9b01669 PC-3 2
31794211 10.1021/acs.jmedchem.9b01669 HCT-116 2
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 1 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 2 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 4 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 7 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 9 1
31794211 10.1021/acs.jmedchem.9b01669 Carbonic anhydrase 12 1
31794211 10.1021/acs.jmedchem.9b01669 WI-38 1

Data from ChEMBL 36 via Core Engine