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Compound Detail

CHEMBL5665374

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CN1CC[C@@]23c4c5ccc(O)c4O[C@@H]2[C@H](O)C=C[C@@H]3[C@@H]1C5
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5665374
Phase Preclinical
Structure Type MOL
InChI Key BQJCRHHNABKAKU-QHQPWPDESA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

285.3
MW (Da)
1.20
ALogP
4
HBA
2
HBD
52.9
PSA (Ų)
0.70
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H19NO3
MW 285.34
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 2.59

Activity Summary

EC50 6 meas. best 7.47
Ki 4 meas. best 9.49

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.49 9.49 0.3 4
Mu-type opioid receptor
CHEMBL233
 EC50 7.47 7.3867 34.0 3
Beta-arrestin-1
CHEMBL1795088
 EC50 6.51 6.51 310.0 1
Mas-related G-protein coupled receptor member X2
CHEMBL5849
 EC50 5.47 5.385 3388.4 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.32 nM 9.49 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.32 nM 9.49 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.32 nM 9.49 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.32 nM 9.49 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 34.0 nM 7.47 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 34.0 nM 7.47 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 60.0 nM 7.22 G-Protein Assay: G-protein signaling was measured via second messenger cAMP modu... -
Beta-arrestin-1 EC50 = 310.0 nM 6.51 beta-Arrestin Assay: The DISCOVERX PATHHUNTER® β-Arrestin assay is used to measu... -
Mas-related G-protein coupled receptor member X2 EC50 = 3388.44 nM 5.47 Agonist activity at MRGPRX2 (unknown origin) expressed in HTLA cells assessed as... 28288109
Mas-related G-protein coupled receptor member X2 EC50 = 5011.87 nM 5.3 Agonist activity at N-terminal Flag-tagged human MRGPRX2 receptor expressed in t... 28288109

Literature References

PubMed DOI Target Context # Activities
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 6
28288109 10.1038/nchembio.2334 Unchecked 2

Data from ChEMBL 36 via Core Engine