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Compound Detail

CHEMBL55310

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O=S(=O)(NO)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL55310
Phase Preclinical
Structure Type MOL
InChI Key BRMDATNYMUMZLN-UHFFFAOYSA-N
10
Targets
10
Activities
3
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

173.2
MW (Da)
0.35
ALogP
3
HBA
2
HBD
66.4
PSA (Ų)
0.63
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 C6H7NO3S
MW 173.19
Aromatic Rings 1
Heavy Atoms 11
NP-Likeness -0.90

Activity Summary

Ki 8 meas. best 7.58
EC50 1 meas. best 5.99
IC50 1 meas. best 4.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 2
CHEMBL205
 Ki 7.58 7.58 26.0 1
Carbonic anhydrase 4
CHEMBL281
 Ki 7.13 7.13 74.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 5.99 5.99 1030.0 1
Carbonic anhydrase 1
CHEMBL261
 Ki 4.75 4.75 18000.0 1
Aldehyde dehydrogenase 1A1
CHEMBL2931
 IC50 4.32 4.32 48000.0 1
72 kDa type IV collagenase
CHEMBL333
 Ki 4.16 4.16 70000.0 1
Neutrophil collagenase
CHEMBL4588
 Ki 4.13 4.13 74000.0 1
Matrix metalloproteinase-9
CHEMBL321
 Ki 4.11 4.11 78000.0 1
Interstitial collagenase
CHEMBL332
 Ki 4.1 4.1 79000.0 1
Collagenase
CHEMBL2095216
 Ki 4.08 4.08 83000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 2 Ki = 26.0 nM 7.58 Inhibitory activity against human isoenzyme Carbonic anhydrase II 11020282
Carbonic anhydrase 4 Ki = 74.0 nM 7.13 Inhibitory activity against bCA -IV 11020282
Oryctolagus cuniculus EC50 = 1030.0 nM 5.99 In vitro relaxation of precontracted rabbit aortic rings. 7783118
Carbonic anhydrase 1 Ki = 18000.0 nM 4.75 Inhibitory activity against human isoenzyme Carbonic anhydrase I 11020282
Aldehyde dehydrogenase 1A1 IC50 = 48000.0 nM 4.32 In vitro inhibition against yeast Alcohol dehydrogenase 7783118
72 kDa type IV collagenase Ki = 70000.0 nM 4.16 Inhibitory activity against Matrix metalloprotease-2 11020282
Neutrophil collagenase Ki = 74000.0 nM 4.13 Inhibitory activity against Matrix metalloprotease-8 11020282
Matrix metalloproteinase-9 Ki = 78000.0 nM 4.11 Inhibitory activity against Matrix metalloprotease-9 11020282
Interstitial collagenase Ki = 79000.0 nM 4.1 Inhibitory activity against matrix metalloprotease-1 11020282
Collagenase Ki = 83000.0 nM 4.08 Inhibitory activity against Clostridium histolyticum collagenase (ChC) was deter... 11020282

Literature References

PubMed DOI Target Context # Activities
26081289 10.1016/j.bmcl.2015.05.059 Unchecked 5
31099568 10.1021/acs.jmedchem.9b00171 No relevant target 5
31099568 10.1021/acs.jmedchem.9b00171 ADMET 3
7783118 10.1021/jm00011a005 Aldehyde dehydrogenase 1A1 1
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
26081289 10.1016/j.bmcl.2015.05.059 Serum 1
26081289 10.1016/j.bmcl.2015.05.059 Plasma 1

Data from ChEMBL 36 via Core Engine