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Compound Detail

CHEMBL38791

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CN1CCC2(c3cccc(O)c3)CC(=O)CC1C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL38791
Phase Preclinical
Structure Type MOL
InChI Key CHWUTFJMLXHAEH-UHFFFAOYSA-N
6
Targets
34
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

245.3
MW (Da)
2.09
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.82
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H19NO2
MW 245.32
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.92

Activity Summary

Ki 19 meas. best 8.26
IC50 15 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL270
 Ki 8.26 7.9575 5.5 4
Mu-type opioid receptor
CHEMBL270
 IC50 7.68 7.308 21.1 5
Sigma 2 receptor
CHEMBL613288
 Ki 7.6 7.6 25.0 1
Delta-type opioid receptor
CHEMBL269
 Ki 6.92 6.6575 121.5 4
Delta-type opioid receptor
CHEMBL269
 IC50 6.56 6.148 273.4 5
Kappa-type opioid receptor
CHEMBL3952
 Ki 6.31 6.0525 491.0 4
Sigma non-opioid intracellular receptor 1
CHEMBL287
 Ki 6.12 5.49 762.0 3
Kappa-type opioid receptor
CHEMBL3952
 IC50 6.01 5.594 981.5 5
Muscarinic acetylcholine receptor
CHEMBL1907609
 Ki 4.6 4.465 25300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 5.5 nM 8.26 Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor 7932540
Mu-type opioid receptor Ki = 8.7 nM 8.06 Inhibition of radioligand [3H]DAMGO binding to rat brain mu receptor 7932540
Mu-type opioid receptor Ki = 8.7 nM 8.06 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Mu-type opioid receptor IC50 = 21.1 nM 7.68 Compound was evaluated for Inhibition of binding of [3H]- DAMGO to Rat brain Opi... 8642567
Mu-type opioid receptor IC50 = 21.2 nM 7.67 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Sigma 2 receptor Ki = 25.0 nM 7.6 Ability to inhibit [3H](+)-DTG binding to rat liver Sigma receptor type 2 in pre... 7490727
Mu-type opioid receptor IC50 = 33.5 nM 7.47 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Mu-type opioid receptor Ki = 35.5 nM 7.45 Ability to inhibit [3H]DAMGO binding to rat brain Opioid receptor mu 1 7490727
Delta-type opioid receptor Ki = 121.5 nM 6.92 Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor 7932540
Delta-type opioid receptor Ki = 122.0 nM 6.91 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Mu-type opioid receptor IC50 = 136.8 nM 6.86 Inhibition of [3H]DAMGO radioligand binding to rat brain opioid receptor mu 1. 7739011
Mu-type opioid receptor IC50 = 136.8 nM 6.86 Inhibition of [3H]- DAMGO binding to Rat brain Opioid receptor mu 1 8642567
Delta-type opioid receptor IC50 = 273.4 nM 6.56 Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1... 7739011
Delta-type opioid receptor Ki = 320.0 nM 6.5 Inhibition of radioligand [3H]DADLE binding to rat brain delta receptor 7932540
Kappa-type opioid receptor Ki = 491.0 nM 6.31 Inhibition of radioligand [3H]U-69593 binding to kappa 1 receptor of guinea pig ... 7932540
Kappa-type opioid receptor Ki = 491.0 nM 6.31 Ability to inhibit [3H]U-69593 binding to guinea pig Opioid receptor kappa 1 7490727
Delta-type opioid receptor Ki = 505.0 nM 6.3 Ability to inhibit [3H]DADLE binding to rat brain delta receptor 7490727
Delta-type opioid receptor IC50 = 720.0 nM 6.14 Inhibition of [3H]- DADLE binding to Rat brain Opioid receptor delta 1 8642567
Delta-type opioid receptor IC50 = 720.0 nM 6.14 Inhibition of [3H]DADLE radioligand binding to rat brain opioid receptor delta 1... 7739011
Sigma non-opioid intracellular receptor 1 Ki = 762.0 nM 6.12 Ability to inhibit [3H](+)-pentazocine binding to guinea pig brain Sigma recepto... 7490727

Literature References

PubMed DOI Target Context # Activities
7490727 10.1021/jm00024a005 Sigma 2 receptor 4
7739011 10.1021/jm00009a013 Opioid receptors; mu & delta 3
7739011 10.1021/jm00009a013 Kappa-type opioid receptor 3
7739011 10.1021/jm00009a013 Delta-type opioid receptor 3
7739011 10.1021/jm00009a013 Mu-type opioid receptor 3
8642567 10.1021/jm950695s Mu-type opioid receptor 2
8642567 10.1021/jm950695s Delta-type opioid receptor 2
8642567 10.1021/jm950695s Kappa-type opioid receptor 2
8642567 10.1021/jm950695s Opioid receptors; mu & delta 2
8642567 10.1021/jm950695s Unchecked 2
7932540 10.1021/jm00045a022 Sigma non-opioid intracellular receptor 1 2
7932540 10.1021/jm00045a022 Glutamate NMDA receptor 2
7932540 10.1021/jm00045a022 Muscarinic acetylcholine receptor 2
7932540 10.1021/jm00045a022 Mu-type opioid receptor 2
7932540 10.1021/jm00045a022 Delta-type opioid receptor 2
7932540 10.1021/jm00045a022 Kappa-type opioid receptor 2
7932540 10.1021/jm00045a022 Unchecked 2
7490727 10.1021/jm00024a005 Kappa-type opioid receptor 2
7490727 10.1021/jm00024a005 Delta-type opioid receptor 2
7490727 10.1021/jm00024a005 Mu-type opioid receptor 2

Data from ChEMBL 36 via Core Engine