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Compound Detail

CHEMBL1774946

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CO[C@@]12CCCC[C@@]13CCN(CC1CCC1)[C@@H]2Cc1ccc(O)cc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1774946
Phase Preclinical
Structure Type MOL
InChI Key AVDWHTCJIXKWKF-BHIFYINESA-N
3
Targets
7
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

341.5
MW (Da)
4.02
ALogP
3
HBA
1
HBD
32.7
PSA (Ų)
0.90
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 C22H31NO2
MW 341.50
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness 1.28

Activity Summary

Ki 3 meas. best 9.85
EC50 2 meas. best 8.55
IC50 2 meas. best 8.03

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.85 9.85 0.1 1
Kappa-type opioid receptor
CHEMBL237
 Ki 9.7 9.7 0.2 1
Kappa-type opioid receptor
CHEMBL237
 EC50 8.55 8.55 2.8 1
Mu-type opioid receptor
CHEMBL233
 EC50 8.44 8.44 3.6 1
Delta-type opioid receptor
CHEMBL236
 Ki 8.09 8.09 8.1 1
Mu-type opioid receptor
CHEMBL233
 IC50 8.03 8.03 9.3 1
Kappa-type opioid receptor
CHEMBL237
 IC50 7.66 7.66 22.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.14 nM 9.85 Displacement of [3H]DAMGO from human mu-opioid receptor expressed in CHO cells a... 21482470
Kappa-type opioid receptor Ki = 0.2 nM 9.7 Displacement of [3H]U69563 from human kappa-opioid receptor expressed in CHO cel... 21482470
Kappa-type opioid receptor EC50 = 2.8 nM 8.55 Agonist activity at human kappa-opioid receptor expressed in CHO cells assessed ... 21482470
Mu-type opioid receptor EC50 = 3.6 nM 8.44 Agonist activity at human mu-opioid receptor expressed in CHO cells assessed as ... 21482470
Delta-type opioid receptor Ki = 8.1 nM 8.09 Displacement of [3H]naltrindole from human delta-opioid receptor expressed in CH... 21482470
Mu-type opioid receptor IC50 = 9.3 nM 8.03 Antagonist activity at human mu-opioid receptor expressed in CHO cells assessed ... 21482470
Kappa-type opioid receptor IC50 = 22.0 nM 7.66 Antagonist activity at human kappa-opioid receptor expressed in CHO cells assess... 21482470

Literature References

PubMed DOI Target Context # Activities
21482470 10.1016/j.bmc.2011.03.052 Mu-type opioid receptor 5
21482470 10.1016/j.bmc.2011.03.052 Kappa-type opioid receptor 5
21482470 10.1016/j.bmc.2011.03.052 Unchecked 2
21482470 10.1016/j.bmc.2011.03.052 Delta-type opioid receptor 1

Data from ChEMBL 36 via Core Engine