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Compound Detail

CHEMBL4518638

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COc1ccc(/C=C\c2cc(OC)c(OC)c(OC)c2)cc1NC(=O)Nc1cccc(Cl)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4518638
Phase Preclinical
Structure Type MOL
InChI Key RVQGBDANQLMNCJ-HJWRWDBZSA-N
6
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

468.9
MW (Da)
6.19
ALogP
5
HBA
2
HBD
78.0
PSA (Ų)
0.39
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H25ClN2O5
MW 468.94
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -0.78

Activity Summary

IC50 8 meas. best 5.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.7 5.7 2000.0 1
HEK293
CHEMBL614818
 IC50 5.68 5.68 2100.0 1
HT-29
CHEMBL384
 IC50 5.64 5.64 2300.0 1
HeLa
CHEMBL399
 IC50 5.58 5.58 2600.0 1
MCF7
CHEMBL387
 IC50 5.16 5.16 6900.0 1
A549
CHEMBL392
 IC50 5.1 5.1 8000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2000.0 nM 5.7 Antiproliferative activity against human HL60 cells by MTT assay 30502686
HEK293 IC50 = 2100.0 nM 5.68 Antiproliferative activity against HEK293 cells by MTT assay 30502686
HT-29 IC50 = 2300.0 nM 5.64 Antiproliferative activity against human HT-29 cells by MTT assay 30502686
HeLa IC50 = 2600.0 nM 5.58 Antiproliferative activity against human HeLa cells by MTT assay 30502686
MCF7 IC50 = 6900.0 nM 5.16 Antiproliferative activity against human MCF7 cells by MTT assay 30502686
A549 IC50 = 8000.0 nM 5.1 Antiproliferative activity against human A549 cells by MTT assay 30502686

Literature References

PubMed DOI Target Context # Activities
30502686 10.1016/j.ejmech.2018.11.023 A549 7
30502686 10.1016/j.ejmech.2018.11.023 HMEC-1 3
30502686 10.1016/j.ejmech.2018.11.023 HT-29 1
30502686 10.1016/j.ejmech.2018.11.023 MCF7 1
30502686 10.1016/j.ejmech.2018.11.023 HeLa 1
30502686 10.1016/j.ejmech.2018.11.023 HL-60 1
30502686 10.1016/j.ejmech.2018.11.023 HEK293 1

Data from ChEMBL 36 via Core Engine