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Compound Detail

CHEMBL12359

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COc1ccc(NS(=O)(=O)c2ccc3c(c2)C(n2ccccc2=O)=CC(C)(C)O3)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL12359
Phase Preclinical
Structure Type MOL
InChI Key QXAWHDUOKORQLJ-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

438.5
MW (Da)
3.72
ALogP
6
HBA
1
HBD
86.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H22N2O5S
MW 438.51
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.80

Activity Summary

EC50 2 meas. best 6.93

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 EC50 6.93 6.62 117.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus EC50 = 117.49 nM 6.93 Dilator activity expressed as potency for relaxation of Aortic rings precontract... 11855989
Rattus norvegicus EC50 = 489.78 nM 6.31 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