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Compound Detail

CHEMBL10986

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CC(C)[C@@H](CN1CC[C@@](C)(c2cccc(O)c2)[C@@H](C)C1)NC(=O)CCc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL10986
Phase Preclinical
Structure Type MOL
InChI Key BOXRUELCJUEBJH-FBQMUFCQSA-N
5
Targets
19
Activities
1
Assay Types
9
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.47
ALogP
4
HBA
3
HBD
72.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H38N2O3
MW 438.61
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.40

Activity Summary

Ki 19 meas. best 8.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 8.42 8.32 3.8 7
Cavia porcellus
CHEMBL369
 Ki 8.33 7.6067 4.7 3
Mu-type opioid receptor
CHEMBL4354
 Ki 8.14 7.275 7.2 4
Mu-type opioid receptor
CHEMBL270
 Ki 6.77 6.77 171.0 3
Delta-type opioid receptor
CHEMBL236
 Ki 6.35 6.35 450.0 2

Pharmacokinetic Data

Parameter Value Units Species
Ke 7.25 nM Cavia porcellus
Ke 450.0 nM Cavia porcellus
Ke 4.7 nM Cavia porcellus
Ke 7.25 nM Cavia porcellus
Ke 450.0 nM Cavia porcellus
Ke 4.7 nM Cavia porcellus
Ke 4.7 nM Cavia porcellus
Ke 7.25 nM Cavia porcellus
Ke 450.0 nM Cavia porcellus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 3.84 nM 8.42 Binding affinity to opioid receptor kappa 1 of guinea pig brain, using [3H]U-695... 11495579
Kappa-type opioid receptor Ki = 3.84 nM 8.42 Binding affinity of compound for Opioid receptor kappa 1 was determined using [3... 14761209
Kappa-type opioid receptor Ki = 3.84 nM 8.42 Inhibition of [3H]U-69593 binding to Opioid receptor kappa 1 of guinea pig brain 12825951
Kappa-type opioid receptor Ki = 4.7 nM 8.33 Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor kappa 1 in Guinea p... 9857089
Kappa-type opioid receptor Ki = 4.7 nM 8.33 inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective... 11495579
Cavia porcellus Ki = 4.7 nM 8.33 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Kappa-type opioid receptor Ki = 6.91 nM 8.16 Binding affinity determined on Opioid receptor kappa 1 in Guinea pig brain membr... 9857089
Kappa-type opioid receptor Ki = 6.91 nM 8.16 Inhibition of binding of [3H]U69, 593 to Opioid receptor kappa 1 in guinea pig m... 12723940
Mu-type opioid receptor Ki = 7.25 nM 8.14 inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective... 11495579
Cavia porcellus Ki = 7.25 nM 8.14 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209
Mu-type opioid receptor Ki = 7.25 nM 8.14 Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor mu 1 in Guinea pig ... 9857089
Mu-type opioid receptor Ki = 171.0 nM 6.77 Inhibition of [3H]DAMGO binding to Opioid receptor mu 1 of rat brain tissue 12825951
Mu-type opioid receptor Ki = 171.0 nM 6.77 Binding affinity to mu-opioid receptor of rat brain using [3H]DAMGO as radioliga... 11495579
Mu-type opioid receptor Ki = 171.0 nM 6.77 Binding affinity of compound for Opioid receptor mu 1 was determined using [3H]D... 14761209
Mu-type opioid receptor Ki = 393.0 nM 6.41 Binding affinity determined on Opioid receptor mu 1 in Guinea pig brain membrane... 9857089
Mu-type opioid receptor Ki = 393.0 nM 6.41 Inhibition of binding of [3H]DAMGO to Opioid receptor mu 1 in guinea pig membran... 12723940
Delta-type opioid receptor Ki = 450.0 nM 6.35 Inhibition of [35S]GTP-gamma-S, binding from Opioid receptor delta 1 in Guinea p... 9857089
Delta-type opioid receptor Ki = 450.0 nM 6.35 Inhibition of stimulation of [35S]GTP-gamma-S, binding produced by the selective... 11495579
Cavia porcellus Ki = 450.0 nM 6.35 Functional antagonism was obtained by the ability of compound to inhibit stimula... 14761209

Literature References

PubMed DOI Target Context # Activities
14761209 10.1021/jm030467v Cavia porcellus 3
9857089 10.1021/jm980511k Kappa-type opioid receptor 3
12825951 10.1021/jm030094y Kappa-type opioid receptor 2
14761209 10.1021/jm030467v Opioid receptors; mu & kappa 2
14761209 10.1021/jm030467v Opioid receptors; delta & kappa 2
11495579 10.1021/jm015521r Opioid receptors; delta & kappa 2
11495579 10.1021/jm015521r Opioid receptors; mu & kappa 2
11495579 10.1021/jm015521r Kappa-type opioid receptor 2
11495579 10.1021/jm015521r Delta-type opioid receptor 2
11495579 10.1021/jm015521r Mu-type opioid receptor 2
12825951 10.1021/jm030094y Opioid receptors; delta & kappa 2
12825951 10.1021/jm030094y Opioid receptors; mu & kappa 2
12825951 10.1021/jm030094y Delta-type opioid receptor 2
12825951 10.1021/jm030094y Mu-type opioid receptor 2
12723940 10.1021/jm030092d Kappa-type opioid receptor 2
12723940 10.1021/jm030092d Delta-type opioid receptor 2
12723940 10.1021/jm030092d Mu-type opioid receptor 2
9857089 10.1021/jm980511k Delta-type opioid receptor 2
9857089 10.1021/jm980511k Mu-type opioid receptor 2
9857089 10.1021/jm980511k Opioid receptors; delta & kappa 1

Data from ChEMBL 36 via Core Engine