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Compound Detail

CHEMBL12305

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CN(c1ccccc1)S(=O)(=O)c1ccc2c(c1)C(n1ccccc1=O)=CC(C)(C)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12305
Phase Preclinical
Structure Type MOL
InChI Key GEGXMHIWSPDDTL-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.5
MW (Da)
3.73
ALogP
5
HBA
0
HBD
68.6
PSA (Ų)
0.64
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O4S
MW 422.51
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.86

Activity Summary

EC50 2 meas. best 8.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 8.76 8.385 1.7 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 1.738 nM 8.76 Dilator activity expressed as potency for relaxation of Aortic rings precontract... 11855989
Rattus norvegicus EC50 = 9.772 nM 8.01 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