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Compound Detail

CHEMBL2113666

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CN1CC[C@]23c4c5cccc4O[C@H]2C(=O)CC[C@@]3(NC(=O)/C=C/c2ccccc2Cl)[C@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2113666
Phase Preclinical
Structure Type MOL
InChI Key IMIGYXVXIBPZFP-MOXYHQKCSA-N
3
Targets
9
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

448.9
MW (Da)
3.53
ALogP
4
HBA
1
HBD
58.6
PSA (Ų)
0.73
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 C26H25ClN2O3
MW 448.95
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness 0.48

Activity Summary

Ki 6 meas. best 10.1
EC50 3 meas. best 10.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 EC50 10.4 10.4 0.0 1
Delta-type opioid receptor
CHEMBL236
 Ki 10.1 10.1 0.1 2
Delta-type opioid receptor
CHEMBL236
 EC50 10.0 10.0 0.1 1
Kappa-type opioid receptor
CHEMBL237
 EC50 10.0 10.0 0.1 1
Mu-type opioid receptor
CHEMBL233
 Ki 9.82 9.82 0.1 2
Kappa-type opioid receptor
CHEMBL237
 Ki 9.27 9.27 0.5 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor EC50 = 0.04 nM 10.4 Stimulation of [35S]GTPgammaS binding to human recombinant MOR 16913723
Delta-type opioid receptor Ki = 0.08 nM 10.1 Displacement of [3H]Cl-DPDPE from human recombinant DOR expressed in CHO cells 16913723
Delta-type opioid receptor Ki = 0.08 nM 10.1 Displacement of [3H]DPDPE from human cloned delta opioid receptor 17887741
Kappa-type opioid receptor EC50 = 0.1 nM 10.0 Stimulation of [35S]GTP-gamma-S binding to human recombinant KOR 16913723
Delta-type opioid receptor EC50 = 0.1 nM 10.0 Stimulation of [35S]GTP-gamma-S binding to human recombinant DOR 16913723
Mu-type opioid receptor Ki = 0.15 nM 9.82 Displacement of [3H]DAMGO from human recombinant MOR expressed in CHO cells 16913723
Mu-type opioid receptor Ki = 0.15 nM 9.82 Displacement of [3H]DAMGO from human cloned mu opioid receptor 17887741
Kappa-type opioid receptor Ki = 0.54 nM 9.27 Displacement of [3H]U-69593 from human recombinant KOR expressed in CHO cells 16913723
Kappa-type opioid receptor Ki = 0.54 nM 9.27 Displacement of [3H]U-69593 from human cloned kappa opioid receptor 17887741

Literature References

PubMed DOI Target Context # Activities
16913723 10.1021/jm0604777 Mus musculus 3
16913723 10.1021/jm0604777 Kappa-type opioid receptor 3
16913723 10.1021/jm0604777 Delta-type opioid receptor 3
16913723 10.1021/jm0604777 Mu-type opioid receptor 3
17887741 10.1021/jm070255o Mu-type opioid receptor 1
17887741 10.1021/jm070255o Kappa-type opioid receptor 1
17887741 10.1021/jm070255o Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine