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Compound Detail

CHEMBL4570461

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COc1ccc(-c2cc3c(cn2)n(CC(N)=O)c(=O)n3-c2cc(OC)c(OC)c(OC)c2)cc1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4570461
Phase Preclinical
Structure Type MOL
InChI Key WMVWJWNGRFSWQS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

480.5
MW (Da)
2.08
ALogP
10
HBA
2
HBD
140.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H24N4O7
MW 480.48
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -0.64

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HCT-116
CHEMBL394
 IC50 5.05 5.05 8890.0 1
A2780
CHEMBL614004
 IC50 5.0 5.0 9880.0 1
A549
CHEMBL392
 IC50 4.96 4.96 10940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HCT-116 IC50 = 8890.0 nM 5.05 Antiproliferative activity against human HCT116 cells assessed as reduction in c... 31185410
A2780 IC50 = 9880.0 nM 5.0 Antiproliferative activity against human A2780 cells assessed as reduction in ce... 31185410
A549 IC50 = 10940.0 nM 4.96 Antiproliferative activity against human A549 cells assessed as reduction in cel... 31185410

Literature References

PubMed DOI Target Context # Activities
31185410 10.1016/j.ejmech.2019.05.072 A2780 1
31185410 10.1016/j.ejmech.2019.05.072 HeLa 1
31185410 10.1016/j.ejmech.2019.05.072 HCT-116 1
31185410 10.1016/j.ejmech.2019.05.072 A549 1

Data from ChEMBL 36 via Core Engine