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

CHEMBL5194384

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
CCOC(=O)C[C@](O)(CCC(C)(C)O)C(=O)O[C@@H]1C(OC)=C[C@]23CCCN2CCc2cc4c(cc2[C@H]13)OCO4
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194384
Phase Preclinical
Structure Type MOL
InChI Key CGTOEEHVSKCCOV-JFIAXGOJSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

545.6
MW (Da)
2.58
ALogP
10
HBA
2
HBD
124.0
PSA (Ų)
0.45
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H39NO9
MW 545.63
Aromatic Rings 1
Heavy Atoms 39
NP-Likeness 1.91

Activity Summary

IC50 2 meas. best 6.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.73 6.73 186.1 1
HeLa
CHEMBL399
 IC50 4.62 4.62 24200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 186.1 nM 6.73 Antiproliferative activity against human HL-60 cells assessed as inhibition of c... 35148094
HeLa IC50 = 24200.0 nM 4.62 Antiproliferative activity against human HeLa cells assessed as inhibition of ce... 35148094

Literature References

PubMed DOI Target Context # Activities
35148094 10.1021/acs.jnatprod.1c00888 HL-60 1
35148094 10.1021/acs.jnatprod.1c00888 HeLa 1

Data from ChEMBL 36 via Core Engine