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Compound Detail

CHEMBL438834

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CCCCCCNC(=O)C1=Cc2cc3c(cc2[C@@H](c2cc(OC)c(OC)c(OC)c2)[C@@H]1C(=O)OC)OCO3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL438834
Phase Preclinical
Structure Type MOL
InChI Key GTRVPRYFUPNDMD-CLJLJLNGSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

525.6
MW (Da)
4.46
ALogP
8
HBA
1
HBD
101.5
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H35NO8
MW 525.60
Aromatic Rings 2
Heavy Atoms 38
NP-Likeness 0.69

Activity Summary

IC50 3 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.72 5.72 1900.0 1
P388
CHEMBL389
 IC50 5.72 5.72 1900.0 1
A549
CHEMBL392
 IC50 5.72 5.72 1900.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 1900.0 nM 5.72 Cytotoxicity against mouse P388 cells after 4 days 17197187
A549 IC50 = 1900.0 nM 5.72 Cytotoxicity against human A549 cells after 4 days 17197187
HT-29 IC50 = 1900.0 nM 5.72 Cytotoxicity against human HT29 cells after 4 days 17197187

Literature References

PubMed DOI Target Context # Activities
17197187 10.1016/j.bmc.2006.12.008 P388 1
17197187 10.1016/j.bmc.2006.12.008 A549 1
17197187 10.1016/j.bmc.2006.12.008 HT-29 1
17197187 10.1016/j.bmc.2006.12.008 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine