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Compound Detail

CHEMBL3394775

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C=CC(C)(O)CC[C@@]1(C)[C@H](C)CC[C@@]2(C)C(C)=CC(=O)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3394775
Phase Preclinical
Structure Type MOL
InChI Key KARUSPOBGJZEMI-INTGFUSFSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

304.5
MW (Da)
4.68
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H32O2
MW 304.47
Aromatic Rings 0
Heavy Atoms 22
NP-Likeness 3.19

Activity Summary

Ki 2 meas. best 4.63

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Delta-type opioid receptor
CHEMBL3222
 Ki 4.63 4.63 23500.0 1
Mu-type opioid receptor
CHEMBL2858
 Ki 4.39 4.39 40500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Delta-type opioid receptor Ki = 23500.0 nM 4.63 Displacement of [3H]DPDPE from delta opioid receptor in CD1 mouse whole brain mi... 25562563
Mu-type opioid receptor Ki = 40500.0 nM 4.39 Displacement of [3H]DAMGO from mu opioid receptor in CD1 mouse whole brain minus... 25562563

Literature References

PubMed DOI Target Context # Activities
25562563 10.1021/np500671v Mu-type opioid receptor 1
25562563 10.1021/np500671v Delta-type opioid receptor 1
25562563 10.1021/np500671v Unchecked 1

Data from ChEMBL 36 via Core Engine