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Compound Detail

CHEMBL610526

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COc1cccc2c3c([nH]c12)[C@@H]1Oc2c(O)ccc4c2[C@@]12CCN(CC1CC1)[C@H](C4)[C@]2(O)C3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL610526
Phase Preclinical
Structure Type MOL
InChI Key UFSBESMXMNBZHB-BQRPEJFJSA-N
3
Targets
6
Activities
1
Assay Types
3
PK Parameters
5
Publications
0
Known Names

Molecular Properties

444.5
MW (Da)
3.58
ALogP
5
HBA
3
HBD
78.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N2O4
MW 444.53
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 1.22

Activity Summary

Ki 6 meas. best 8.62

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 8.62 8.62 2.4 2
Mu-type opioid receptor
CHEMBL4354
 Ki 7.8 7.8 16.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 7.37 7.37 43.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 1.5 nM -
Ke 50.0 nM Cavia porcellus
Ke 185.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 2.4 nM 8.62 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 2.4 nM 8.62 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Mu-type opioid receptor Ki = 16.0 nM 7.8 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Mu-type opioid receptor Ki = 16.0 nM 7.8 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Kappa-type opioid receptor Ki = 43.0 nM 7.37 Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... 2160538
Kappa-type opioid receptor Ki = 43.0 nM 7.37 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

Data from ChEMBL 36 via Core Engine