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Compound Detail

CHEMBL2368218

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C[C@H]1[C@H]2Cc3ccc(C(N)=O)cc3[C@@]1(C)CCN2CC1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2368218
Phase Preclinical
Structure Type MOL
InChI Key FAVQVALXVLMHLE-WILYLXEWSA-N
5
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

298.4
MW (Da)
2.72
ALogP
2
HBA
1
HBD
46.3
PSA (Ų)
0.93
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N2O
MW 298.43
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.72

Activity Summary

Ki 6 meas. best 9.77
EC50 2 meas. best 8.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL4354
 Ki 9.77 9.77 0.2 1
Kappa-type opioid receptor
CHEMBL3952
 Ki 9.55 9.55 0.3 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.47 9.47 0.3 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.38 9.38 0.4 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.59 8.45 2.6 2
Mu-type opioid receptor
CHEMBL233
 EC50 8.31 8.31 4.9 1
Kappa-type opioid receptor
CHEMBL3952
 EC50 8.06 8.06 8.8 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.17 nM 9.77 Displacement of [3H]DAMGO from Opioid receptor mu 1 of guinea pig brain membrane... 11266156
Kappa-type opioid receptor Ki = 0.28 nM 9.55 Displacement of [3H]U-69593 from Opioid receptor kappa 1 of guinea pig brain mem... 11266156
Mu-type opioid receptor Ki = 0.34 nM 9.47 Binding affinity to MOR (unknown origin) assessed as inhibition constant by radi... 36179400
Kappa-type opioid receptor Ki = 0.42 nM 9.38 Binding affinity to KOR (unknown origin) assessed as inhibition constant 36179400
Delta-type opioid receptor Ki = 2.6 nM 8.59 Displacement of [3H]naltrindole from Opioid receptor delta 1 of guinea pig brain... 11266156
Mu-type opioid receptor EC50 = 4.9 nM 8.31 Agonist activity at human MOR expressed in CHO-K1 cells assessed as inhibition o... 36179400
Delta-type opioid receptor Ki = 4.9 nM 8.31 Binding affinity to human DOR assessed as inhibition constant 36179400
Kappa-type opioid receptor EC50 = 8.8 nM 8.06 Agonist activity at KOR in guinea pig brain membranes assessed as stimulation of... 36179400

Literature References

PubMed DOI Target Context # Activities
36179400 10.1016/j.ejmech.2022.114785 Kappa-type opioid receptor 2
36179400 10.1016/j.ejmech.2022.114785 Mu-type opioid receptor 2
11266156 10.1016/s0960-894x(01)00014-2 Mu-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Delta-type opioid receptor 1
11266156 10.1016/s0960-894x(01)00014-2 Kappa-type opioid receptor 1
36179400 10.1016/j.ejmech.2022.114785 Delta-type opioid receptor 1
36179400 10.1016/j.ejmech.2022.114785 Mus musculus 1

Data from ChEMBL 36 via Core Engine