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Compound Detail

CHEMBL429004

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CC1(C)C=C(n2ccccc2=O)c2cc(S(N)(=O)=O)ccc2O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL429004
Phase Preclinical
Structure Type MOL
InChI Key XGOLDGXSDQORIX-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

332.4
MW (Da)
1.56
ALogP
5
HBA
1
HBD
91.4
PSA (Ų)
0.90
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 C16H16N2O4S
MW 332.38
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.60

Activity Summary

EC50 2 meas. best 7.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 7.16 6.905 69.2 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 69.18 nM 7.16 Dilator activity expressed as potency for relaxation of Aortic rings precontract... 11855989
Rattus norvegicus EC50 = 223.87 nM 6.65 Dilator activity expressed as potency for relaxation of Tracheal strips percontr... 11855989

Literature References

PubMed DOI Target Context # Activities
11855989 10.1021/jm010999g Rattus norvegicus 5
11855989 10.1021/jm010999g ATP-binding cassette sub-family C member 9 2

Data from ChEMBL 36 via Core Engine