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Compound Detail

CHEMBL293103

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C[C@H]1C2Cc3ccc(C(=O)Nc4ccccc4)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293103
Phase Preclinical
Structure Type MOL
InChI Key OVRRAJPGDYSIJW-DQNHKJGCSA-N
5
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

374.5
MW (Da)
4.87
ALogP
2
HBA
1
HBD
32.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N2O
MW 374.53
Aromatic Rings 2
Heavy Atoms 28
NP-Likeness 0.11

Activity Summary

Ki 8 meas. best 6.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 6.57 6.57 270.0 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.34 6.34 460.0 2
Mu-type opioid receptor
CHEMBL4354
 Ki 6.13 6.13 740.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 6.08 6.08 840.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 5.85 5.765 1400.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 270.0 nM 6.57 Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... 16942039
Kappa-type opioid receptor Ki = 460.0 nM 6.34 Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-6959... 12749896
Kappa-type opioid receptor Ki = 460.0 nM 6.34 Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain mem... 11266156
Mu-type opioid receptor Ki = 740.0 nM 6.13 Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as r... 12749896
Mu-type opioid receptor Ki = 740.0 nM 6.13 Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membrane... 11266156
Mu-type opioid receptor Ki = 840.0 nM 6.08 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 16942039
Delta-type opioid receptor Ki = 1400.0 nM 5.85 Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain... 11266156
Delta-type opioid receptor Ki = 2100.0 nM 5.68 Displacement of [3H]naltrindole from human delta opioid receptor expressed in CH... 16942039

Literature References

PubMed DOI Target Context # Activities
12749896 10.1016/s0960-894x(03)00295-6 Mu-type opioid receptor 1
12749896 10.1016/s0960-894x(03)00295-6 Kappa-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Mu-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Delta-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Kappa-type opioid receptor 1
16942039 10.1021/jm060278n Mu-type opioid receptor 1
16942039 10.1021/jm060278n Delta-type opioid receptor 1
16942039 10.1021/jm060278n Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine