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Compound Detail

CHEMBL4550437

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O=C1Nc2c(Cl)cccc2S(=O)(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4550437
Phase Preclinical
Structure Type MOL
InChI Key LHWAXFMPTHUVQY-UHFFFAOYSA-N
10
Targets
13
Activities
2
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

232.7
MW (Da)
1.16
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.70
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 C7H5ClN2O3S
MW 232.65
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness -1.30

Activity Summary

IC50 7 meas. best 5.45
Ki 6 meas. best 7.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.55 7.55 28.2 1
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.37 7.37 42.5 1
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.41 6.41 389.3 1
Carbonic anhydrase 2
CHEMBL205
 Ki 6.16 6.16 685.5 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.03 6.03 930.2 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 5.99 5.99 1031.0 1
PC-3
CHEMBL390
 IC50 5.45 5.12 3520.0 2
HCT-116
CHEMBL394
 IC50 5.28 5.2 5260.0 2
A549
CHEMBL392
 IC50 5.13 5.045 7350.0 2
WI-38
CHEMBL614391
 IC50 4.44 4.44 36600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 9 Ki = 28.2 nM 7.55 Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 12 Ki = 42.5 nM 7.37 Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior t... 31794211
Carbonic anhydrase 7 Ki = 389.3 nM 6.41 Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 2 Ki = 685.5 nM 6.16 Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 1 Ki = 930.2 nM 6.03 Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 4 Ki = 1031.0 nM 5.99 Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to... 31794211
PC-3 IC50 = 3520.0 nM 5.45 Antiproliferative activity against human PC3 cells measured after 72 hrs under C... 31794211
HCT-116 IC50 = 5260.0 nM 5.28 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
A549 IC50 = 7350.0 nM 5.13 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
HCT-116 IC50 = 7570.0 nM 5.12 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
A549 IC50 = 10880.0 nM 4.96 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
PC-3 IC50 = 16230.0 nM 4.79 Antiproliferative activity against human PC3 cells measured after 72 hrs under n... 31794211
WI-38 IC50 = 36600.0 nM 4.44 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