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Compound Detail

CHEMBL436039

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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 CHEMBL436039
Phase Preclinical
Structure Type BOTH
InChI Key XEDWKSFZTLIHLE-VRTFYRIBSA-N
5
Targets
8
Activities
2
Assay Types
1
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 9.1
IC50 2 meas. best 8.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 9.1 8.9175 0.8 4
Mu-type opioid receptor
CHEMBL4354
 IC50 8.46 8.46 3.5 1
Mu-type opioid receptor
CHEMBL2858
 IC50 8.04 8.04 9.2 1
Kappa-type opioid receptor
CHEMBL3614
 Ki 7.92 7.92 11.9 1
Delta-type opioid receptor
CHEMBL269
 Ki 5.2 5.2 6360.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2683 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.8 nM 9.1 Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain opio... 15857130
Mu-type opioid receptor Ki = 0.97 nM 9.01 Displacement of [3H]endomorphin-2 from Opioid receptor mu 1 of rat brain membran... 14736254
Mu-type opioid receptor Ki = 1.67 nM 8.78 Displacement of [3H]DAMGO from Opioid receptor mu 1 of rat brain membranes 14736254
Mu-type opioid receptor Ki = 1.667 nM 8.78 Inhibition of DAMGO (Tyr-[D-Ala]-Gly-[NMe-Phe]-Gly-ol) binding to rat brain mu o... 15857130
Mu-type opioid receptor IC50 = 3.46 nM 8.46 Inhibition of Opioid receptor mu 1 of guinea pig ileum 14736254
Mu-type opioid receptor IC50 = 9.15 nM 8.04 Inhibition of Mu opioid receptor of mouse vas deferens 14736254
Kappa-type opioid receptor Ki = 11.9 nM 7.92 Displacement of [3H]dynorphin A from Opioid receptor kappa 1 of rat brain membra... 14736254
Delta-type opioid receptor Ki = 6360.0 nM 5.2 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 Rattus norvegicus 3
14736254 10.1021/jm0310028 Unchecked 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