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Compound Detail

CHEMBL2401842

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

Basic Information

ChEMBL ID CHEMBL2401842
Phase Preclinical
Structure Type MOL
InChI Key LBHCZYGJQAXJSW-QMMMGPOBSA-N
2
Targets
2
Activities
2
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 1 meas. best 6.92
IC50 1 meas. best 4.87

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.92 6.92 120.0 1
Ileum
CHEMBL613680
 IC50 4.87 4.87 13580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 120.0 nM 6.92 Negative inotropic activity in guinea pig left atria assessed as decrease of 1 H... 23777871
Ileum IC50 = 13580.0 nM 4.87 Relaxtant activity in guinea pig K+-depolarized ileum longitudinal smooth muscle... 23777871

Literature References

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

Data from ChEMBL 36 via Core Engine