Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL610015

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Oc1ccc2c3c1O[C@H]1c4[nH]c5ccc(F)cc5c4C[C@@]4(O)[C@@H](C2)N(CC2CC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610015
Phase Preclinical
Structure Type MOL
InChI Key WGXUQUPBNGMMPM-IFKAHUTRSA-N
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names

Molecular Properties

432.5
MW (Da)
3.71
ALogP
4
HBA
3
HBD
68.7
PSA (Ų)
0.58
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 C26H25FN2O3
MW 432.50
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 0.95

Activity Summary

Ki 6 meas. best 9.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 9.05 9.05 0.9 2
Mu-type opioid receptor
CHEMBL4354
 Ki 8.77 8.77 1.7 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.82 7.82 15.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 1.9 nM -
Ke 49.0 nM Cavia porcellus
Ke 38.0 nM Cavia porcellus
Ke 2.0 nM -
Ke 61.0 nM Cavia porcellus
Ke 46.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.9 nM 9.05 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 0.9 nM 9.05 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Mu-type opioid receptor Ki = 1.7 nM 8.77 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Mu-type opioid receptor Ki = 1.7 nM 8.77 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Kappa-type opioid receptor Ki = 15.0 nM 7.82 Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... 2160538
Kappa-type opioid receptor Ki = 15.0 nM 7.82 Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... 2160538

Literature References

PubMed DOI Target Context # Activities
2160538 10.1021/jm00168a028 Delta-type opioid receptor 5
2160538 10.1021/jm00168a028 Mu-type opioid receptor 5
2160538 10.1021/jm00168a028 Kappa-type opioid receptor 5
2160538 10.1021/jm00168a028 Opioid receptors; mu & delta 1
2160538 10.1021/jm00168a028 Opioid receptors; delta & kappa 1
2828619 10.1021/jm00397a001 Delta-type opioid receptor 1
2828619 10.1021/jm00397a001 Mu-type opioid receptor 1
2828619 10.1021/jm00397a001 Kappa-type opioid receptor 1
2828619 10.1021/jm00397a001 Opioid receptors; mu & delta 1
2828619 10.1021/jm00397a001 Opioid receptors; delta & kappa 1

Data from ChEMBL 36 via Core Engine