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Compound Detail

CHEMBL4106879

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O=C1CC[C@@]2(O)[C@H]3Cc4ccc(C(=O)NCCc5ccc(-c6cccnc6)cc5)c(O)c4[C@@]2(CCN3CC2CC2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4106879
Phase Preclinical
Structure Type MOL
InChI Key LDQZCGLBZJGWLP-QVLFBZODSA-N
1
Targets
12
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

551.7
MW (Da)
4.19
ALogP
6
HBA
3
HBD
102.8
PSA (Ų)
0.41
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H37N3O4
MW 551.69
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness 0.28

Activity Summary

EC50 4 meas. best 8.54
IC50 4 meas. best 8.82
Ki 4 meas. best 9.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.43 9.43 0.4 4
Mu-type opioid receptor
CHEMBL233
 IC50 8.82 8.82 1.5 4
Mu-type opioid receptor
CHEMBL233
 EC50 8.54 8.54 2.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.37 nM 9.43 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 0.37 nM 9.43 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 0.37 nM 9.43 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 0.37 nM 9.43 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.5 nM 8.82 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 2.9 nM 8.54 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 2.9 nM 8.54 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 2.9 nM 8.54 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 2.9 nM 8.54 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine