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Compound Detail

CHEMBL325784

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CC1(C)Oc2ccc(C#N)cc2[C@@H](N2CCN(c3ccccc3)C2=O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL325784
Phase Preclinical
Structure Type MOL
InChI Key JZQPBYVUHJJROZ-MOPGFXCFSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

363.4
MW (Da)
3.07
ALogP
4
HBA
1
HBD
76.8
PSA (Ų)
0.89
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 C21H21N3O3
MW 363.42
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 4.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 4.62 4.62 23700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 23700.0 nM 4.62 Tested for the vasorelaxant potency in methoxamine contracted rat aorta 7650676

Literature References

PubMed DOI Target Context # Activities
7650676 10.1021/jm00017a007 Rattus norvegicus 3

Data from ChEMBL 36 via Core Engine