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Compound Detail

CHEMBL3971916

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CC1[C@H]2Cc3ccc(O)cc3[C@@]1(C)CCN2[C@@H](C)C1CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3971916
Phase Preclinical
Structure Type MOL
InChI Key USUBALPLEUZHID-VCCUOBBTSA-N
1
Targets
12
Activities
3
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

285.4
MW (Da)
3.71
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H27NO
MW 285.43
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.16

Activity Summary

EC50 4 meas. best 7.22
IC50 4 meas. best 6.02
Ki 4 meas. best 7.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mu-type opioid receptor
CHEMBL233
 Ki 7.66 7.66 22.0 4
Mu-type opioid receptor
CHEMBL233
 EC50 7.22 7.22 60.0 4
Mu-type opioid receptor
CHEMBL233
 IC50 6.02 6.02 950.0 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mu-type opioid receptor Ki = 22.0 nM 7.66 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor Ki = 22.0 nM 7.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor Ki = 22.0 nM 7.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor Ki = 22.0 nM 7.66 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor EC50 = 60.0 nM 7.22 Functional Assay (GTPgammaS Binding): The EC50 and Imax for mu opioid receptors ... -
Mu-type opioid receptor EC50 = 60.0 nM 7.22 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor EC50 = 60.0 nM 7.22 Functional Assay (GTPgammaS Binding): The EC50 and Imax for μ opioid receptors w... -
Mu-type opioid receptor EC50 = 60.0 nM 7.22 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 950.0 nM 6.02 null: The Ki (binding affinity) for u opioid receptors was determined using a co... -
Mu-type opioid receptor IC50 = 950.0 nM 6.02 Opioid Receptor Binding Assay: The Ki (binding affinity) for opioid receptors wa... -
Mu-type opioid receptor IC50 = 950.0 nM 6.02 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -
Mu-type opioid receptor IC50 = 950.0 nM 6.02 Opioid Receptor Binding Assay: The Ki (binding affinity) for μ opioid receptors ... -

Data from ChEMBL 36 via Core Engine