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Compound Detail

CHEMBL2367802

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CC(C)CCN1CC[C@@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2367802
Phase Preclinical
Structure Type MOL
InChI Key FMTVBXORMSFNHS-MDASCCDHSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

287.4
MW (Da)
3.96
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.91
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H29NO
MW 287.45
Aromatic Rings 1
Heavy Atoms 21
NP-Likeness 1.34

Activity Summary

Ki 2 meas. best 8.65

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.65 8.65 2.2 1
Mu-type opioid receptor
CHEMBL270
 Ki 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2.25 nM 8.65 Binding affinity against sigma opioid receptor using [3H]pentazocine as radiolig... 1322987
Mu-type opioid receptor Ki = 3500.0 nM 5.46 Binding affinity against opioid receptor mu using [3H]-DAMGO as radioligand. 1322987

Literature References

PubMed DOI Target Context # Activities
1322987 10.1021/jm00093a014 Unchecked 3
1322987 10.1021/jm00093a014 Mu-type opioid receptor 1

Data from ChEMBL 36 via Core Engine