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Compound Detail

CHEMBL50657

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C=CCN1C[C@H](C)N(/C(=N\c2ccccc2)c2ccc(C(=O)OC)cc2)C[C@H]1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50657
Phase Preclinical
Structure Type MOL
InChI Key BFYGPPOVKYGOCL-RKYDJMFTSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.5
MW (Da)
4.13
ALogP
4
HBA
0
HBD
45.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H29N3O2
MW 391.52
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.45

Activity Summary

Ki 1 meas. best 6.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 6.39 6.39 405.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 405.0 nM 6.39 Inhibition of binding of [3H]-DPDPE to opioid receptor delta 1 from rat brain me... 11425550

Literature References

PubMed DOI Target Context # Activities
11425550 10.1016/s0960-894x(01)00272-4 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine