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Compound Detail

CHEMBL115879

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

Basic Information

ChEMBL ID CHEMBL115879
Phase Preclinical
Structure Type MOL
InChI Key ZUURFJXDHNPYAB-RBUKOAKNSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

333.4
MW (Da)
3.16
ALogP
5
HBA
1
HBD
80.3
PSA (Ų)
0.87
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19N3O2
MW 333.39
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.20

Activity Summary

IC50 1 meas. best 4.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.23 4.23 59000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 59000.0 nM 4.23 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