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Compound Detail

CHEMBL2375157

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Cc1cc(O)cc(C)c1C[C@@H](C)CN1Cc2ccccc2C[C@H]1C(=O)NCC(=O)NCc1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2375157
Phase Preclinical
Structure Type MOL
InChI Key NWCLUPOGVWVFRT-OLILMLBXSA-N
6
Targets
8
Activities
4
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

539.7
MW (Da)
3.92
ALogP
5
HBA
4
HBD
110.3
PSA (Ų)
0.26
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H37N5O3
MW 539.68
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -0.80

Activity Summary

Ki 4 meas. best 10.46
IC50 2 meas. best 9.89
EC50 1 meas. best 6.45
Kd 1 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL236
 Ki 10.46 10.46 0.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 10.24 10.24 0.1 1
Delta-type opioid receptor
CHEMBL3222
 IC50 9.89 9.89 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.3 9.3 0.5 1
Delta-type opioid receptor
CHEMBL3222
 Kd 9.0 9.0 1.0 1
Mu-type opioid receptor
CHEMBL270
 Ki 7.69 7.69 20.5 1
Mu-type opioid receptor
CHEMBL4354
 IC50 7.57 7.57 26.9 1
Mu-type opioid receptor
CHEMBL4354
 EC50 6.45 6.45 354.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 0.035 nM 10.46 Binding affinity to delta opioid receptor 16789756
Delta-type opioid receptor Ki = 0.058 nM 10.24 Binding affinity at Opioid receptor delta 1 using rat brain receptor (P2 synapto... 11806723
Delta-type opioid receptor IC50 = 0.13 nM 9.89 Agonist activity at delta opioid receptor by mouse vas deferens assay 16789756
Mu-type opioid receptor Ki = 0.5 nM 9.3 Binding affinity to mu opioid receptor 16789756
Delta-type opioid receptor Kd = 1.0 nM 9.0 Negative logarithm of the molar concentration required to double the agonist con... 11806723
Mu-type opioid receptor Ki = 20.5 nM 7.69 Binding affinity for rat brain P2 synaptosome Opioid receptor mu 1 11806723
Mu-type opioid receptor IC50 = 26.9 nM 7.57 Agonist activity at mu opioid receptor by guinea pig ileum assay 16789756
Mu-type opioid receptor EC50 = 354.81 nM 6.45 Negative logarithm of the molar concentration of an agonist to produce 50% of th... 11806723

Literature References

PubMed DOI Target Context # Activities
11806723 10.1021/jm010449i Delta-type opioid receptor 2
11806723 10.1021/jm010449i Mu-type opioid receptor 2
16789756 10.1021/jm0603264 Mu-type opioid receptor 2
16789756 10.1021/jm0603264 Delta-type opioid receptor 2
16789756 10.1021/jm0603264 Opioid receptors; mu & delta 1

Data from ChEMBL 36 via Core Engine