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Compound Detail

CHEMBL395081

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COc1cc(-c2c3c(cc4cc5c(cc24)OCO5)C(=O)N(CCO)C3=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL395081
Phase Preclinical
Structure Type MOL
InChI Key IBZDFYTXXFBQFN-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

451.4
MW (Da)
2.85
ALogP
8
HBA
1
HBD
103.8
PSA (Ų)
0.57
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H21NO8
MW 451.43
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness 0.20

Activity Summary

IC50 3 meas. best 5.66

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HT-29
CHEMBL384
 IC50 5.66 5.66 2200.0 1
P388
CHEMBL389
 IC50 5.66 5.66 2200.0 1
A549
CHEMBL392
 IC50 5.66 5.66 2200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
P388 IC50 = 2200.0 nM 5.66 Cytotoxicity against mouse P388 cells after 4 days 17197187
A549 IC50 = 2200.0 nM 5.66 Cytotoxicity against human A549 cells after 4 days 17197187
HT-29 IC50 = 2200.0 nM 5.66 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