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Compound Detail

CHEMBL1097037

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C=C[C@@]1(C)CC[C@H]2C(=CC[C@H]3C(C)(C)C(=O)CC[C@]23C)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1097037
Phase Preclinical
Structure Type MOL
InChI Key YAXFLCDQLAZOPS-CPLUKWAASA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

286.5
MW (Da)
5.32
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.60
QED
1
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C20H30O
MW 286.46
Aromatic Rings 0
Heavy Atoms 21
NP-Likeness 3.81

Activity Summary

IC50 1 meas. best 4.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 4.48 4.48 32900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 32900.0 nM 4.48 Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay 20402524

Literature References

PubMed DOI Target Context # Activities
20402524 10.1021/np900814s HepG2 1
20402524 10.1021/np900814s HL-60 1
20402524 10.1021/np900814s Jurkat 1
20402524 10.1021/np900814s U-937 1

Data from ChEMBL 36 via Core Engine