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

CHEMBL301469

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=S(=O)(NO)c1ccc(Cl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL301469
Phase Preclinical
Structure Type MOL
InChI Key IODSZLVGIASSTE-UHFFFAOYSA-N
9
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

207.6
MW (Da)
1.01
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C6H6ClNO3S
MW 207.64
Aromatic Rings 1
Heavy Atoms 12
NP-Likeness -1.22

Activity Summary

Ki 8 meas. best 7.68
EC50 1 meas. best 5.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.68 7.68 21.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 6.92 6.92 120.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 5.87 5.87 1360.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.57 4.57 27000.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 4.16 4.16 70000.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 4.16 4.16 70000.0 1
Interstitial collagenase
CHEMBL332
 Ki 4.15 4.15 71000.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 4.12 4.12 76000.0 1
Collagenase
CHEMBL2095216
 Ki 4.1 4.1 80000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 21.0 nM 7.68 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 120.0 nM 6.92 Inhibitory activity against bCA -IV 11020282
Oryctolagus cuniculus EC50 = 1360.0 nM 5.87 In vitro relaxation of precontracted rabbit aortic rings. 7783118
Carbonic anhydrase 1 Ki = 27000.0 nM 4.57 Inhibitory activity against human isoenzyme Carbonic anhydrase I 11020282
72 kDa type IV collagenase Ki = 70000.0 nM 4.16 Inhibitory activity against Matrix metalloprotease-2 11020282
Neutrophil collagenase Ki = 70000.0 nM 4.16 Inhibitory activity against Matrix metalloprotease-8 11020282
Interstitial collagenase Ki = 71000.0 nM 4.15 Inhibitory activity against matrix metalloprotease-1 11020282
Matrix metalloproteinase-9 Ki = 76000.0 nM 4.12 Inhibitory activity against Matrix metalloprotease-9 11020282
Collagenase Ki = 80000.0 nM 4.1 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282

Literature References

PubMed DOI Target Context # Activities
7783118 10.1021/jm00011a005 Oryctolagus cuniculus 1
11020282 10.1021/jm000027t Interstitial collagenase 1
11020282 10.1021/jm000027t 72 kDa type IV collagenase 1
11020282 10.1021/jm000027t Neutrophil collagenase 1
11020282 10.1021/jm000027t Matrix metalloproteinase-9 1
11020282 10.1021/jm000027t Collagenase 1
11020282 10.1021/jm000027t Carbonic anhydrase 1 1
11020282 10.1021/jm000027t Carbonic anhydrase 2 1
11020282 10.1021/jm000027t Carbonic anhydrase 4 1

Data from ChEMBL 36 via Core Engine