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Compound Detail

CHEMBL169346

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CC[C@@]12CCN(CC3CC3)C(C(=O)c3ccc(N)cc31)[C@@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL169346
Phase Preclinical
Structure Type MOL
InChI Key VPXQAIQQOWVVPG-BKBNBNODSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
3.23
ALogP
3
HBA
1
HBD
46.3
PSA (Ų)
0.87
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 C19H26N2O
MW 298.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.56

Activity Summary

Ki 9 meas. best 9.47
EC50 4 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.47 8.49 0.3 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.57 8.16 2.7 3
Kappa-type opioid receptor
CHEMBL237
 EC50 8.55 8.455 2.8 2
Delta-type opioid receptor
CHEMBL236
 Ki 8.12 7.5 7.6 3
Mu-type opioid receptor
CHEMBL233
 EC50 7.21 7.125 62.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.34 nM 9.47 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Kappa-type opioid receptor Ki = 1.1 nM 8.96 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 2.7 nM 8.57 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Kappa-type opioid receptor EC50 = 2.8 nM 8.55 Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... 12593663
Kappa-type opioid receptor EC50 = 4.4 nM 8.36 Incorporation of [35S]GTP-gamma-S, into CHO membranes expressing human Opioid re... 12593663
Mu-type opioid receptor Ki = 7.3 nM 8.14 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 7.6 nM 8.12 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor Ki = 17.0 nM 7.77 Binding affinity towards Opioid receptor mu 1 from guinea pig brain using [3H]DA... 12593663
Delta-type opioid receptor Ki = 51.0 nM 7.29 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor EC50 = 62.0 nM 7.21 Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid rec... 12593663
Delta-type opioid receptor Ki = 81.0 nM 7.09 Binding affinity towards Opioid receptor delta 1 from guinea pig brain using [3H... 12593663
Mu-type opioid receptor EC50 = 92.0 nM 7.04 Incorporation of [35S]- GTPgammaS into CHO membranes expressing human Opioid rec... 12593663
Kappa-type opioid receptor Ki = 91.0 nM 7.04 Binding affinity towards Opioid receptor kappa 1 from guinea pig brain using [3H... 12593663

Literature References

PubMed DOI Target Context # Activities
12593663 10.1021/jm020429w Kappa-type opioid receptor 10
12593663 10.1021/jm020429w Mu-type opioid receptor 7
12593663 10.1021/jm020429w Delta-type opioid receptor 3

Data from ChEMBL 36 via Core Engine