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

CHEMBL1822409

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([C@@H]2c3cc4c(cc3C[C@H]3COC(=O)[C@@H]32)OCO4)cc(OC)c1OC(=O)NCC(=O)N1CCN(C)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1822409
Phase Preclinical
Structure Type MOL
InChI Key TYOTXCQLRPMLIF-IMDCKVJKSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
1.77
ALogP
10
HBA
1
HBD
125.1
PSA (Ų)
0.52
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H33N3O9
MW 567.60
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.47

Activity Summary

IC50 3 meas. best 6.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 6.15 6.15 703.0 1
A549
CHEMBL392
 IC50 5.4 5.4 3960.0 1
SiHa
CHEMBL612542
 IC50 5.3 5.3 4970.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 703.0 nM 6.15 Cytotoxicity against human HeLa cells after 48 hrs by MTT assay 21733601
A549 IC50 = 3960.0 nM 5.4 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 21733601
SiHa IC50 = 4970.0 nM 5.3 Cytotoxicity against human SiHa cells after 48 hrs by MTT assay 21733601

Literature References

PubMed DOI Target Context # Activities
21733601 10.1016/j.ejmech.2011.06.004 A549 1
21733601 10.1016/j.ejmech.2011.06.004 HeLa 1
21733601 10.1016/j.ejmech.2011.06.004 SiHa 1

Data from ChEMBL 36 via Core Engine