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Compound Detail

CHEMBL1651342

20ALPHA-HYDROXYTINGENONE
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CC1=C(O)C(=O)C=C2C1=CC=C1[C@@]2(C)CC[C@@]2(C)[C@@H]3C[C@](C)(O)C(=O)C[C@]3(C)CC[C@]12C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1651342
Name 20ALPHA-HYDROXYTINGENONE
Phase Preclinical
Structure Type MOL
InChI Key LLINHWDEBZOLGN-UNQYGWCUSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

436.6
MW (Da)
5.54
ALogP
4
HBA
2
HBD
74.6
PSA (Ų)
0.52
QED
1
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 C28H36O4
MW 436.59
Aromatic Rings 0
Heavy Atoms 32
NP-Likeness 3.43

Activity Summary

IC50 2 meas. best 6.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.4 6.4 400.0 1
MCF7
CHEMBL387
 IC50 5.33 5.33 4700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 400.0 nM 6.4 Cytotoxicity against human HL60 cells after 48 hrs by MTT assay 21090801
MCF7 IC50 = 4700.0 nM 5.33 Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay 21090801

Literature References

PubMed DOI Target Context # Activities
10637057 10.1021/jf990008w Cydia pomonella 56
21090801 10.1021/np100517u HL-60 4
21090801 10.1021/np100517u MCF7 4
11678653 10.1021/np010123c Saccharomyces cerevisiae 3

Data from ChEMBL 36 via Core Engine