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Compound Detail

CHEMBL3622085

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C=C1C(=O)O[C@@H]2C[C@]3(C)C(=C(C)CC[C@H]3O)C[C@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3622085
Phase Preclinical
Structure Type MOL
InChI Key BGEGQRAHHFWWJT-BPGGGUHBSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

248.3
MW (Da)
2.36
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.41
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C15H20O3
MW 248.32
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 3.65

Activity Summary

IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
RAW264.7
CHEMBL612557
 IC50 5.29 5.29 5170.0 1
HCT-116
CHEMBL394
 IC50 4.73 4.73 18800.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.65 4.65 22410.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
RAW264.7 IC50 = 5170.0 nM 5.29 Anti-inflammatory activity against LPS-induced mouse RAW264.7 cells assessed as ... 26280922
HCT-116 IC50 = 18800.0 nM 4.73 Cytotoxicity against human HCT116 cells assessed as growth inhibition incubated ... 26280922
NON-PROTEIN TARGET IC50 = 22410.0 nM 4.65 Cytotoxicity against human QGY7701 cells assessed as growth inhibition incubated... 26280922

Literature References

PubMed DOI Target Context # Activities
26280922 10.1016/j.ejmech.2015.07.051 RAW264.7 2
26280922 10.1016/j.ejmech.2015.07.051 NON-PROTEIN TARGET 1
26280922 10.1016/j.ejmech.2015.07.051 HL-60 1
26280922 10.1016/j.ejmech.2015.07.051 HCT-116 1
26280922 10.1016/j.ejmech.2015.07.051 SMMC-7721 1
26280922 10.1016/j.ejmech.2015.07.051 A549 1
26280922 10.1016/j.ejmech.2015.07.051 MCF7 1

Data from ChEMBL 36 via Core Engine