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Compound Detail

CHEMBL163334

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C[C@H](c1ccccc1)[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@@H]1CCCN1C(=O)[C@@H](N)Cc1ccc(O)cc1)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL163334
Phase Preclinical
Structure Type BOTH
InChI Key XEDWKSFZTLIHLE-GYZIEVATSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

585.7
MW (Da)
1.75
ALogP
6
HBA
5
HBD
167.8
PSA (Ų)
0.22
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H39N5O5
MW 585.71
Aromatic Rings 3
Heavy Atoms 43
NP-Likeness -0.15

Activity Summary

Ki 6 meas. best 7.63
IC50 2 meas. best 7.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 7.63 7.3825 23.4 4
Kappa-type opioid receptor
CHEMBL3614
 Ki 7.55 7.55 28.1 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.05 7.05 89.9 1
Mu-type opioid receptor
CHEMBL2858
 IC50 6.63 6.63 235.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 5.31 5.31 4900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 23.4 nM 7.63 Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membran... 14736254
Mu-type opioid receptor Ki = 26.3 nM 7.58 Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain opio... 15857130
Kappa-type opioid receptor Ki = 28.1 nM 7.55 Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membra... 14736254
Mu-type opioid receptor Ki = 69.5 nM 7.16 Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes 14736254
Mu-type opioid receptor Ki = 69.5 nM 7.16 Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... 15857130
Mu-type opioid receptor IC50 = 89.9 nM 7.05 Inhibition of Opioid receptor mu 1 of guinea pig ileum 14736254
Mu-type opioid receptor IC50 = 235.0 nM 6.63 Inhibition of Mu opioid receptor of mouse vas deferens 14736254
Delta-type opioid receptor Ki = 4900.0 nM 5.31 Displacement of [3H]Ile5,6-deltorphin II from opioid receptor delta 1 of rat bra... 14736254

Literature References

PubMed DOI Target Context # Activities
14736254 10.1021/jm0310028 Mu-type opioid receptor 4
14736254 10.1021/jm0310028 Unchecked 2
14736254 10.1021/jm0310028 Rattus norvegicus 2
15857130 10.1021/jm049157i Mu-type opioid receptor 2
14736254 10.1021/jm0310028 Delta-type opioid receptor 1
14736254 10.1021/jm0310028 Kappa-type opioid receptor 1

Data from ChEMBL 36 via Core Engine