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Compound Detail

CHEMBL60869

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

Basic Information

ChEMBL ID CHEMBL60869
Phase Preclinical
Structure Type MOL
InChI Key NBEPKKBOGWVFFT-HQWCKNPASA-N
5
Targets
9
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

326.4
MW (Da)
2.75
ALogP
3
HBA
1
HBD
63.4
PSA (Ų)
0.93
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 C20H26N2O2
MW 326.44
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness 0.31

Activity Summary

Ki 9 meas. best 9.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL237
 Ki 9.33 9.33 0.5 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.15 9.15 0.7 2
Mu-type opioid receptor
CHEMBL4354
 Ki 8.92 8.92 1.2 2
Mu-type opioid receptor
CHEMBL233
 Ki 8.68 8.68 2.1 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.01 7.8867 9.8 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.47 nM 9.33 Displacement of [3H]U-69593 from human kappa opioid receptor expressed in CHO ce... 16942039
Kappa-type opioid receptor Ki = 0.7 nM 9.15 Binding affinity was determined towards opioid receptor kappa 1 using [3H]U-6959... 12749896
Kappa-type opioid receptor Ki = 0.7 nM 9.15 Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain mem... 11266156
Mu-type opioid receptor Ki = 1.2 nM 8.92 Binding affinity was determined towards opioid receptor mu1 using [3H]DAMGO as r... 12749896
Mu-type opioid receptor Ki = 1.2 nM 8.92 Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membrane... 11266156
Mu-type opioid receptor Ki = 2.1 nM 8.68 Displacement of [3H]DAMGO from human mu opioid receptor expressed in CHO cells 16942039
Delta-type opioid receptor Ki = 9.8 nM 8.01 Binding affinity was determined towards Opioid receptor delta 1 using [3H]naltri... 12749896
Delta-type opioid receptor Ki = 9.8 nM 8.01 Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain... 11266156
Delta-type opioid receptor Ki = 23.0 nM 7.64 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 Delta-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