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Compound Detail

CHEMBL3298396

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CCOP(=O)(OCC)C(NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccc(OC)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298396
Phase Preclinical
Structure Type MOL
InChI Key REOBSSNPFVDCEJ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

553.5
MW (Da)
4.64
ALogP
9
HBA
2
HBD
137.5
PSA (Ų)
0.25
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 C28H28NO9P
MW 553.50
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -0.01

Activity Summary

IC50 5 meas. best 5.13

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.13 5.13 7320.0 1
NCI-H460
CHEMBL396
 IC50 4.7 4.7 19990.0 1
MGC-803
CHEMBL3706566
 IC50 4.44 4.44 36090.0 1
A549
CHEMBL392
 IC50 4.38 4.38 42210.0 1
HCT-116
CHEMBL394
 IC50 4.35 4.35 44890.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 7320.0 nM 5.13 Cytotoxicity against human KB cells after 48 hrs by MTT assay 24953029
NCI-H460 IC50 = 19990.0 nM 4.7 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 24953029
MGC-803 IC50 = 36090.0 nM 4.44 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 24953029
A549 IC50 = 42210.0 nM 4.38 Cytotoxicity against human A549 cells after 48 hrs by MTT assay 24953029
HCT-116 IC50 = 44890.0 nM 4.35 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 24953029

Literature References

PubMed DOI Target Context # Activities
24953029 10.1016/j.ejmech.2014.02.067 HCT-116 1
24953029 10.1016/j.ejmech.2014.02.067 MGC-803 1
24953029 10.1016/j.ejmech.2014.02.067 NCI-H460 1
24953029 10.1016/j.ejmech.2014.02.067 A549 1
24953029 10.1016/j.ejmech.2014.02.067 KB 1
24953029 10.1016/j.ejmech.2014.02.067 CNE 1
24953029 10.1016/j.ejmech.2014.02.067 HeLa 1
24953029 10.1016/j.ejmech.2014.02.067 HepG2 1
24953029 10.1016/j.ejmech.2014.02.067 HUVEC 1

Data from ChEMBL 36 via Core Engine