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Compound Detail

CHEMBL477154

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Cn1c2c(c3ccccc31)C[C@@]1(O)[C@H]3Cc4ccc(O)c5c4[C@@]1(CCN3CC1CC1)[C@H]2O5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL477154
Phase Preclinical
Structure Type MOL
InChI Key CRTCCMARDBQOKA-NVSKSXHLSA-N
3
Targets
9
Activities
1
Assay Types
12
PK Parameters
20
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.58
ALogP
5
HBA
2
HBD
57.9
PSA (Ų)
0.66
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 C27H28N2O3
MW 428.53
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness 1.13

Activity Summary

Ki 9 meas. best 10.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 10.7 10.2367 0.0 3
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.08 7.4867 8.3 3
Mu-type opioid receptor
CHEMBL4354
 Ki 7.85 7.7033 14.0 3

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.99 nM -
Ke 11.0 nM Cavia porcellus
Ke 20.0 nM Cavia porcellus
Ke 0.99 - -
Ke 11.0 - Cavia porcellus
Ke 20.0 - Cavia porcellus
Ke 1.0 nM -
Ke 11.0 nM Cavia porcellus
Ke 20.0 nM Cavia porcellus
Ke 0.99 nM Mus musculus
Ke 11.0 nM Cavia porcellus
Ke 20.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.02 nM 10.7 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 0.02 nM 10.7 Binding affinity was measured by the displacement of [3H]- DADLE in guinea pig b... 2160538
Delta-type opioid receptor Ki = 0.49 nM 9.31 Binding affinity to Opioid receptor delta 1 using [3H]DPDPE as a radioligand in ... 11294396
Kappa-type opioid receptor Ki = 8.33 nM 8.08 Binding affinity to Opioid receptor kappa 1 by using [3H]U-69593 as a radioligan... 11294396
Mu-type opioid receptor Ki = 14.0 nM 7.85 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Mu-type opioid receptor Ki = 14.0 nM 7.85 Binding affinity was measured by the displacement of [3H]- DAMGO in guinea pig b... 2160538
Mu-type opioid receptor Ki = 39.2 nM 7.41 Binding affinity to Opioid receptor mu 1 by using [3H]DAMGO as a radioligand fro... 11294396
Kappa-type opioid receptor Ki = 65.0 nM 7.19 Binding affinity was measured by the displacement of [3H]- EK in guinea pig brai... 2160538
Kappa-type opioid receptor Ki = 65.0 nM 7.19 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 Mu-type opioid receptor 5
2160538 10.1021/jm00168a028 Kappa-type opioid receptor 5
2160538 10.1021/jm00168a028 Delta-type opioid receptor 5
1851846 10.1021/jm00109a027 Mu-type opioid receptor 4
1851846 10.1021/jm00109a027 Kappa-type opioid receptor 4
1851846 10.1021/jm00109a027 Delta-type opioid receptor 3
9207938 10.1021/jm970189y Kappa-type opioid receptor 2
9207938 10.1021/jm970189y Mu-type opioid receptor 2
11294396 10.1016/s0960-894x(01)00112-3 Delta-type opioid receptor 1
11294396 10.1016/s0960-894x(01)00112-3 Mu-type opioid receptor 1
11294396 10.1016/s0960-894x(01)00112-3 Kappa-type opioid receptor 1
11294396 10.1016/s0960-894x(01)00112-3 Opioid receptors; mu & delta 1
11294396 10.1016/s0960-894x(01)00112-3 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
18637671 10.1021/jm701440h Rattus norvegicus 1
2160538 10.1021/jm00168a028 Opioid receptors; delta & kappa 1

Data from ChEMBL 36 via Core Engine