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Compound Detail

CHEMBL354047

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CC(C)NC1CCc2c(ccc(O)c2O)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL354047
Phase Preclinical
Structure Type MOL
InChI Key APBTYABCTLBTAV-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

221.3
MW (Da)
1.95
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.67
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 C13H19NO2
MW 221.30
Aromatic Rings 1
Heavy Atoms 16
NP-Likeness 0.52

Activity Summary

EC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cavia porcellus
CHEMBL369
 EC50 5.77 5.225 1700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cavia porcellus EC50 = 1700.0 nM 5.77 Effective concentration for increasing potency rate in guinea pig isolated right... 7277389
Cavia porcellus EC50 = 21000.0 nM 4.68 Effective concentration for increasing potency force in guinea pig isolated left... 7277389

Literature References

PubMed DOI Target Context # Activities
7277389 10.1021/jm00139a013 Canis familiaris 7
7277389 10.1021/jm00139a013 Cavia porcellus 4

Data from ChEMBL 36 via Core Engine