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Compound Detail

CHEMBL6067738

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C[C@H](C1CCC1)N1CC[C@@]23CC(=O)CC[C@@]2(O)[C@H]1Cc1ccc(C(N)=O)c(O)c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6067738
Phase Preclinical
Structure Type MOL
InChI Key JWIGXHPEGWQVAB-ANKAOXSHSA-N
1
Targets
12
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

398.5
MW (Da)
2.03
ALogP
5
HBA
3
HBD
103.9
PSA (Ų)
0.72
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H30N2O4
MW 398.50
Aromatic Rings 1
Heavy Atoms 29
NP-Likeness 1.02

Activity Summary

IC50 6 meas. best 7.42
Ki 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 8.92 8.92 1.2 6
Mu-type opioid receptor
CHEMBL233
 IC50 7.42 7.42 38.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 1.2 nM 8.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 1.2 nM 8.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 1.2 nM 8.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 1.2 nM 8.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 1.2 nM 8.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 1.2 nM 8.92 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 38.0 nM 7.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 38.0 nM 7.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 38.0 nM 7.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 38.0 nM 7.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 38.0 nM 7.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 38.0 nM 7.42 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine