Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL3976024

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1Nc2ccccc2S(=O)(=O)N1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3976024
Phase Preclinical
Structure Type MOL
InChI Key QCHXXLQQTWUIRQ-UHFFFAOYSA-N
10
Targets
17
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

198.2
MW (Da)
0.51
ALogP
3
HBA
2
HBD
75.3
PSA (Ų)
0.64
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C7H6N2O3S
MW 198.20
Aromatic Rings 1
Heavy Atoms 13
NP-Likeness -1.09

Activity Summary

Ki 10 meas. best 7.28
IC50 7 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 7.28 7.265 53.1 2
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.1 7.08 78.7 2
Carbonic anhydrase 2
CHEMBL205
 Ki 6.9 6.86 127.0 2
Carbonic anhydrase 7
CHEMBL2326
 Ki 6.33 6.33 465.8 1
Carbonic anhydrase 4
CHEMBL3729
 Ki 6.17 6.17 675.3 1
Carbonic anhydrase 1
CHEMBL261
 Ki 6.11 6.085 783.0 2
HCT-116
CHEMBL394
 IC50 5.89 5.855 1300.0 2
A549
CHEMBL392
 IC50 5.57 5.51 2680.0 2
PC-3
CHEMBL390
 IC50 4.91 4.885 12250.0 2
WI-38
CHEMBL614391
 IC50 4.4 4.4 39900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 53.1 nM 7.28 Inhibition of recombinant human carbonic anhydrase 12 incubated for 1 hr prior t... 31794211
Carbonic anhydrase 12 Ki = 56.1 nM 7.25 Inhibition of human recombinant carbonic anhydrase-12 preincubated for 6 hrs by ... 27939347
Carbonic anhydrase 9 Ki = 78.7 nM 7.1 Inhibition of recombinant human carbonic anhydrase 9 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 9 Ki = 87.4 nM 7.06 Inhibition of human recombinant carbonic anhydrase-9 preincubated for 6 hrs by s... 27939347
Carbonic anhydrase 2 Ki = 127.0 nM 6.9 Inhibition of human recombinant carbonic anhydrase-2 preincubated for 6 hrs by s... 27939347
Carbonic anhydrase 2 Ki = 150.3 nM 6.82 Inhibition of recombinant human carbonic anhydrase 2 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 7 Ki = 465.8 nM 6.33 Inhibition of recombinant human carbonic anhydrase 7 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 4 Ki = 675.3 nM 6.17 Inhibition of recombinant human carbonic anhydrase 4 incubated for 1 hr prior to... 31794211
Carbonic anhydrase 1 Ki = 783.0 nM 6.11 Inhibition of human recombinant carbonic anhydrase-1 preincubated for 6 hrs by s... 27939347
Carbonic anhydrase 1 Ki = 866.0 nM 6.06 Inhibition of recombinant human carbonic anhydrase 1 incubated for 1 hr prior to... 31794211
HCT-116 IC50 = 1300.0 nM 5.89 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
HCT-116 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human HCT116 cells measured after 72 hrs unde... 31794211
A549 IC50 = 2680.0 nM 5.57 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
A549 IC50 = 3530.0 nM 5.45 Antiproliferative activity against human A549 cells measured after 72 hrs under ... 31794211
PC-3 IC50 = 12250.0 nM 4.91 Antiproliferative activity against human PC3 cells measured after 72 hrs under C... 31794211
PC-3 IC50 = 13950.0 nM 4.86 Antiproliferative activity against human PC3 cells measured after 72 hrs under n... 31794211
WI-38 IC50 = 39900.0 nM 4.4 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 HCT-116 8
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
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 12 1
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 9 1
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 2 1
27939347 10.1016/j.bmc.2016.11.039 Carbonic anhydrase 1 1
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