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Compound Detail

CHEMBL6067765

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C[C@H](C1CC1)N1CC[C@@]23CCCC[C@H]2[C@H]1Cc1ccc(O)cc13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6067765
Phase Preclinical
Structure Type MOL
InChI Key XLDNVUOEHMTAKQ-PSRGHPOCSA-N
1
Targets
8
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

311.5
MW (Da)
4.25
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.88
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H29NO
MW 311.47
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.91

Activity Summary

IC50 3 meas. best 8.66
Ki 3 meas. best 10.1
EC50 2 meas. best 9.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 10.1 10.1 0.1 3
Mu-type opioid receptor
CHEMBL233
 EC50 9.25 9.25 0.6 2
Mu-type opioid receptor
CHEMBL233
 IC50 8.66 8.66 2.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.079 nM 10.1 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.079 nM 10.1 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.079 nM 10.1 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 0.56 nM 9.25 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 0.56 nM 9.25 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 2.2 nM 8.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine