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Compound Detail

CHEMBL3039334

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Oc1ccc2c3c1OC1[C@@H](O)CC[C@@]4(O)[C@@H](C2)N(CC2CCC2)CC[C@]314
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3039334
Phase Preclinical
Structure Type MOL
InChI Key NETZHAKZCGBWSS-XDWDPSITSA-N
1
Targets
15
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

357.4
MW (Da)
1.71
ALogP
5
HBA
3
HBD
73.2
PSA (Ų)
0.75
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C21H27NO4
MW 357.45
Aromatic Rings 1
Heavy Atoms 26
NP-Likeness 1.87

Activity Summary

IC50 6 meas. best 8.89
Ki 6 meas. best 9.01
EC50 3 meas. best 7.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 9.01 8.91 1.0 6
Mu-type opioid receptor
CHEMBL233
 IC50 8.89 7.365 1.3 6
Mu-type opioid receptor
CHEMBL233
 EC50 7.68 7.68 21.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 0.98 nM 9.01 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 1.3 nM 8.89 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 1.3 nM 8.89 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 21.0 nM 7.68 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 21.0 nM 7.68 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 21.0 nM 7.68 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 88.0 nM 7.06 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 87.0 nM 7.06 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 88.0 nM 7.06 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 88.0 nM 7.06 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 88.0 nM 7.06 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine