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Compound Detail

CHEMBL420118

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CC1(C)Oc2ccc(C#N)cc2[C@@H](n2cc(C#N)c3ccccc32)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL420118
Phase Preclinical
Structure Type MOL
InChI Key QFPLLPJBNIGYAT-UXHICEINSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

343.4
MW (Da)
3.51
ALogP
5
HBA
1
HBD
82.0
PSA (Ų)
0.73
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H17N3O2
MW 343.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 2200.0 nM 5.66 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