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Compound Detail

CHEMBL74019

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C=CCN1CC[C@]2(C)c3cc(O)ccc3C[C@H]1[C@H]2C

Basic Information

ChEMBL ID CHEMBL74019
Phase Preclinical
Structure Type MOL
InChI Key LGQCVMYAEFTEFN-DQYPLSBCSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

257.4
MW (Da)
3.10
ALogP
2
HBA
1
HBD
23.5
PSA (Ų)
0.82
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 C17H23NO
MW 257.38
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 1.56

Activity Summary

Ki 1 meas. best 6.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
Ki 6.82 6.82 150.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 150.0 nM 6.82 Displacement of [3H]DTG from sigma receptor (unknown origin) 28244748

Literature References

PubMed DOI Target Context # Activities
28288109 10.1038/nchembio.2334 Mas-related G-protein coupled receptor member X2 5
28244748 10.1021/acs.jmedchem.7b00085 Unchecked 1

Data from ChEMBL 36 via Core Engine