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Compound Detail

CHEMBL447418

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CCc1c(C)cc(C)cc1OC[C@@H](O)CNC(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL447418
Phase Preclinical
Structure Type MOL
InChI Key ZWQZRKMDLSIKGL-AWEZNQCLSA-N

Known Names

L-129984
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
1
Known Names

Molecular Properties

265.4
MW (Da)
2.60
ALogP
3
HBA
2
HBD
41.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H27NO2
MW 265.40
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -0.29

Activity Summary

EC50 1 meas. best 5.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 5.45 5.45 3590.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET EC50 = 3590.0 nM 5.45 Negative inotropic activity in guinea pig left atrium assessed as decrease in at... 18754582

Literature References

PubMed DOI Target Context # Activities
18754582 10.1021/jm800151n NON-PROTEIN TARGET 3
18754582 10.1021/jm800151n Aorta 1

Data from ChEMBL 36 via Core Engine