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Compound Detail

CHEMBL2401841

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Cc1ccc(O)c(C)c1OC[C@@H](C)N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2401841
Phase Preclinical
Structure Type MOL
InChI Key LBHCZYGJQAXJSW-MRVPVSSYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

195.3
MW (Da)
1.74
ALogP
3
HBA
2
HBD
55.5
PSA (Ų)
0.77
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 C11H17NO2
MW 195.26
Aromatic Rings 1
Heavy Atoms 14
NP-Likeness 0.28

Activity Summary

EC50 2 meas. best 7.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 7.6 7.6 25.0 1
Heart
CHEMBL613678
 EC50 6.25 6.25 560.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 25.0 nM 7.6 Negative inotropic activity in guinea pig left atria assessed as decrease of 1 H... 23777871
Heart EC50 = 560.0 nM 6.25 Antiarrhythmic activity in guinea pig left atria assessed as increase of thresho... 23777871

Literature References

PubMed DOI Target Context # Activities
23777871 10.1016/j.ejmech.2013.05.008 Unchecked 2
23777871 10.1016/j.ejmech.2013.05.008 Heart 2
23777871 10.1016/j.ejmech.2013.05.008 Ileum 1
23777871 10.1016/j.ejmech.2013.05.008 Aorta 1
23777871 10.1016/j.ejmech.2013.05.008 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine