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Compound Detail

CHEMBL50386

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CN(C)C(=O)c1ccc2c3c1OC1C(O)C=C[C@H]4[C@@H](C2)N(C)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50386
Phase Preclinical
Structure Type MOL
InChI Key TXXJZUWLHUOEHJ-XCFVLRLUSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

340.4
MW (Da)
1.19
ALogP
4
HBA
1
HBD
53.0
PSA (Ų)
0.78
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 C20H24N2O3
MW 340.42
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.41

Activity Summary

Ki 1 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 5.24 5.24 5800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 5800.0 nM 5.24 Binding affinity towards Opioid receptor mu 1 of guinea pig brain membranes usin... 11425545

Literature References

PubMed DOI Target Context # Activities
11425545 10.1016/s0960-894x(01)00278-5 Mu-type opioid receptor 1
11425545 10.1016/s0960-894x(01)00278-5 Delta-type opioid receptor 1
11425545 10.1016/s0960-894x(01)00278-5 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine