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Compound Detail

CHEMBL607065

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CCN(CC)C(=O)c1ccc(N(c2cccc(OC)c2)[C@@H]2CCN(C)C[C@@H]2C)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL607065
Phase Preclinical
Structure Type MOL
InChI Key BNEAXOWTFLKGSP-YADARESESA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

409.6
MW (Da)
4.66
ALogP
4
HBA
0
HBD
36.0
PSA (Ų)
0.67
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H35N3O2
MW 409.57
Aromatic Rings 2
Heavy Atoms 30
NP-Likeness -0.91

Activity Summary

Ki 1 meas. best 6.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL269
 Ki 6.85 6.85 141.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 141.0 nM 6.85 Affinity of [H]DADLE to the delta opioid receptor from rat brain 11300879

Literature References

PubMed DOI Target Context # Activities
11300879 10.1021/jm000427g Mu-type opioid receptor 1
11300879 10.1021/jm000427g Delta-type opioid receptor 1
11300879 10.1021/jm000427g Kappa-type opioid receptor 1
11300879 10.1021/jm000427g Opioid receptors; mu & delta 1
11300879 10.1021/jm000427g Unchecked 1

Data from ChEMBL 36 via Core Engine