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Compound Detail

CHEMBL50594

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C[C@H]1CN(C/C=C/c2ccccc2Cl)CC[C@@]1(C)c1cccc(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50594
Phase Preclinical
Structure Type MOL
InChI Key RRGWRLNJBLFYOG-KISUKSLOSA-N
5
Targets
9
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

355.9
MW (Da)
5.36
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.80
QED
1
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H26ClNO
MW 355.91
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.08

Activity Summary

Ki 9 meas. best 10.59

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 10.59 9.77 0.0 2
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.25 8.05 0.6 3
Delta-type opioid receptor
CHEMBL236
 Ki 8.97 7.875 1.1 2
Mu-type opioid receptor
CHEMBL270
 Ki 8.95 8.95 1.1 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.78 6.78 168.0 1

Pharmacokinetic Data

Parameter Value Units Species
Ke 0.026 nM Cavia porcellus
Ke 1.07 nM Cavia porcellus
Ke 0.567 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.026 nM 10.59 The compound was tested for antagonist activity by selective inhibition of [35S]... 9599247
Kappa-type opioid receptor Ki = 0.567 nM 9.25 The compound was tested for antagonist activity by selective inhibition of [35S]... 9599247
Delta-type opioid receptor Ki = 1.07 nM 8.97 The compound was tested for antagonist activity by selective inhibition of [35S]... 9599247
Mu-type opioid receptor Ki = 1.12 nM 8.95 Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain membranes 9599247
Mu-type opioid receptor Ki = 1.12 nM 8.95 Inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in guinea pig membran... 12723940
Kappa-type opioid receptor Ki = 35.8 nM 7.45 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig membr... 9599247
Kappa-type opioid receptor Ki = 35.8 nM 7.45 Inhibition of binding of [3H]U69, 593 to Opioid receptor kappa 1 in guinea pig m... 12723940
Delta-type opioid receptor Ki = 168.0 nM 6.78 Inhibition of [3H]-DADLE binding to Opioid receptor delta 1 of rat brain membran... 9599247
Delta-type opioid receptor Ki = 168.0 nM 6.78 Inhibition of binding of [3H]DADLE to Opioid receptor delta 1 in guinea pig memb... 12723940

Literature References

PubMed DOI Target Context # Activities
9599247 10.1021/jm980063g Mu-type opioid receptor 2
9599247 10.1021/jm980063g Delta-type opioid receptor 2
9599247 10.1021/jm980063g Kappa-type opioid receptor 2
12723940 10.1021/jm030092d Mu-type opioid receptor 2
12723940 10.1021/jm030092d Delta-type opioid receptor 2
12723940 10.1021/jm030092d Kappa-type opioid receptor 2

Data from ChEMBL 36 via Core Engine