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Compound Detail

CHEMBL493006

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CO[C@]12CC[C@@]3(CO1)[C@@H](CC[C@@H]1[C@@H]3C[C@@H](O)[C@]3(C)[C@@H](C4=CC(=O)OC4)CC[C@]13O)C2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL493006
Phase Preclinical
Structure Type MOL
InChI Key GFPPTQYNSHRMQH-OELQTSQBSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

418.5
MW (Da)
2.57
ALogP
6
HBA
2
HBD
85.2
PSA (Ų)
0.67
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 C24H34O6
MW 418.53
Aromatic Rings 0
Heavy Atoms 30
NP-Likeness 3.04

Activity Summary

IC50 2 meas. best 4.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Raji
CHEMBL614628
 IC50 4.19 4.19 64670.0 1
HepG2
CHEMBL395
 IC50 4.05 4.05 89930.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Raji IC50 = 64670.0 nM 4.19 Cytotoxicity against human Raji cells by MTT assay 19251412
HepG2 IC50 = 89930.0 nM 4.05 Cytotoxicity against human HepG2 cells by MTT assay 19251412

Literature References

PubMed DOI Target Context # Activities
19251412 10.1016/j.bmcl.2009.02.045 HepG2 1
19251412 10.1016/j.bmcl.2009.02.045 Raji 1

Data from ChEMBL 36 via Core Engine