Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL487698

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CC1=CC(=O)[C@@H](O)[C@]2(C)[C@H]3[C@]4(O)OC[C@]35[C@H]([C@@H](C)[C@H]4O)[C@@H](OC(=O)C3(CO)CC3)C(=O)O[C@@H]5C[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL487698
Phase Preclinical
Structure Type MOL
InChI Key JCTWSMVWIFZHTP-PIEWCIJTSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

492.5
MW (Da)
-0.54
ALogP
10
HBA
4
HBD
159.8
PSA (Ų)
0.38
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H32O10
MW 492.52
Aromatic Rings 0
Heavy Atoms 35
NP-Likeness 3.90

Activity Summary

IC50 2 meas. best 6.0
EC50 1 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.0 5.775 1000.0 2
HL-60
CHEMBL383
 EC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1000.0 nM 6.0 Antiproliferative activity against human HL60 cells assessed as inhibition of [3... 11754601
HL-60 EC50 = 2000.0 nM 5.7 Induction of cell differentiation in human HL60 cells assessed as superoxide ani... 11754601
HL-60 IC50 = 2800.0 nM 5.55 Cytotoxicity against human HL60 cells assessed as loss of membrane integrity aft... 11754601

Literature References

PubMed DOI Target Context # Activities
11754601 10.1021/np010212p HL-60 4

Data from ChEMBL 36 via Core Engine