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Compound Detail

CHEMBL4077003

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O=C(CN1[C@@H]2CC[C@@H]1CC(c1cccc(O)c1)C2)C1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077003
Phase Preclinical
Structure Type MOL
InChI Key RGJGNTYKDCKUBN-RTBURBONSA-N
3
Targets
6
Activities
1
Assay Types
6
PK Parameters
4
Publications
0
Known Names

Molecular Properties

327.5
MW (Da)
4.25
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO2
MW 327.47
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

Ki 6 meas. best 11.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Kappa-type opioid receptor
CHEMBL3952
 Ki 11.0 10.05 0.0 2
Mu-type opioid receptor
CHEMBL233
 Ki 10.0 9.35 0.1 2
Delta-type opioid receptor
CHEMBL236
 Ki 9.3 8.5 0.5 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.03333 hr Rattus norvegicus
T1/2 0.03333 hr Rattus norvegicus
T1/2 0.03333 hr Canis lupus familiaris
T1/2 0.03333 hr Canis lupus familiaris
T1/2 0.2 hr Homo sapiens
T1/2 0.2167 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Kappa-type opioid receptor Ki = 0.01 nM 11.0 Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1... 28499731
Mu-type opioid receptor Ki = 0.1 nM 10.0 Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in C... 28499731
Delta-type opioid receptor Ki = 0.5012 nM 9.3 Displacement of [3H]DPN from recombinant human delta opioid receptor expressed i... 28499731
Kappa-type opioid receptor Ki = 0.7943 nM 9.1 Displacement of [3H]DPN from guinea pig kappa opioid receptor expressed in CHOK1... 28499731
Mu-type opioid receptor Ki = 1.995 nM 8.7 Displacement of [3H]DPN from recombinant human mu opioid receptor expressed in C... 28499731
Delta-type opioid receptor Ki = 19.95 nM 7.7 Displacement of [3H]DPN from recombinant human delta opioid receptor expressed i... 28499731

Literature References

PubMed DOI Target Context # Activities
28499731 10.1016/j.bmcl.2017.04.092 Liver 6
28499731 10.1016/j.bmcl.2017.04.092 Mu-type opioid receptor 4
28499731 10.1016/j.bmcl.2017.04.092 Delta-type opioid receptor 2
28499731 10.1016/j.bmcl.2017.04.092 Kappa-type opioid receptor 2

Data from ChEMBL 36 via Core Engine