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

CHEMBL4437011

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
COc1cc(-c2c3n(c4c(=O)oc5cc(O)c(OC)cc5c24)CCc2c-3cc(OC)c(OC)c2O)ccc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4437011
Phase Preclinical
Structure Type MOL
InChI Key CVWRVFSYXZNUEG-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

531.5
MW (Da)
4.79
ALogP
10
HBA
3
HBD
132.8
PSA (Ų)
0.27
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C29H25NO9
MW 531.52
Aromatic Rings 5
Heavy Atoms 39
NP-Likeness 1.01

Activity Summary

IC50 3 meas. best 5.47

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HuCC-A1
CHEMBL4513129
 IC50 5.47 5.47 3400.0 1
HCT-116
CHEMBL394
 IC50 5.37 5.37 4300.0 1
H69AR
CHEMBL5209893
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HuCC-A1 IC50 = 3400.0 nM 5.47 Antiproliferative activity against human HuCC-A1 cells assessed as reduction in ... 33276991
HCT-116 IC50 = 4300.0 nM 5.37 Cytotoxicity in human HCT116 cells assessed as reduction in cell viability incub... 31306000
H69AR IC50 = 4300.0 nM 5.37 Cytotoxicity against human NCI-H69AR cells assessed as reduction in cell viabili... 33276991

Literature References

PubMed DOI Target Context # Activities
31306000 10.1021/acs.jnatprod.9b00493 HCT-116 1
33276991 10.1016/j.ejmech.2020.113034 H69AR 1
33276991 10.1016/j.ejmech.2020.113034 HuCC-A1 1

Data from ChEMBL 36 via Core Engine