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Compound Detail

CHEMBL3298394

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CCOP(=O)(OCC)C(NC(=O)COc1ccc2c(c1O)C(=O)c1ccccc1C2=O)c1ccccc1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3298394
Phase Preclinical
Structure Type MOL
InChI Key KEHCILKMVOAYSU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

602.4
MW (Da)
5.39
ALogP
8
HBA
2
HBD
128.2
PSA (Ų)
0.23
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H25BrNO8P
MW 602.37
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -0.06

Activity Summary

IC50 5 meas. best 5.18

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KB
CHEMBL398
 IC50 5.18 5.18 6640.0 1
NCI-H460
CHEMBL396
 IC50 4.92 4.92 12030.0 1
HCT-116
CHEMBL394
 IC50 4.77 4.77 17150.0 1
MGC-803
CHEMBL3706566
 IC50 4.73 4.73 18740.0 1
A549
CHEMBL392
 IC50 4.45 4.45 35780.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KB IC50 = 6640.0 nM 5.18 Cytotoxicity against human KB cells after 48 hrs by MTT assay 24953029
NCI-H460 IC50 = 12030.0 nM 4.92 Cytotoxicity against human NCI-H460 cells after 48 hrs by MTT assay 24953029
HCT-116 IC50 = 17150.0 nM 4.77 Cytotoxicity against human HCT116 cells after 48 hrs by MTT assay 24953029
MGC-803 IC50 = 18740.0 nM 4.73 Cytotoxicity against human MGC803 cells after 48 hrs by MTT assay 24953029
A549 IC50 = 35780.0 nM 4.45 Cytotoxicity against human A549 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