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Compound Detail

CHEMBL114047

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CC1(C)Oc2ccc(C#N)cc2[C@H](N(CCS(C)(=O)=O)c2ccccc2)[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL114047
Phase Preclinical
Structure Type MOL
InChI Key QJDPQXSBVPJESQ-VQTJNVASSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

400.5
MW (Da)
2.68
ALogP
6
HBA
1
HBD
90.6
PSA (Ų)
0.83
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 C21H24N2O4S
MW 400.50
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness -0.28

Activity Summary

IC50 1 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 27000.0 nM 4.57 Vasorelaxant potency determined by measurement of IC50 value for relaxation of r... 9016325

Literature References

PubMed DOI Target Context # Activities
9016325 10.1021/jm9605905 Rattus norvegicus 2

Data from ChEMBL 36 via Core Engine