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Compound Detail

CHEMBL4159907

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CCN1C/C(=C\c2ccc(OC)c(OC)c2)C(=O)/C(=C/c2ccc(OC)c(OC)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4159907
Phase Preclinical
Structure Type MOL
InChI Key SYNCWLVIOGZJCG-AYKLPDECSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

423.5
MW (Da)
4.09
ALogP
6
HBA
0
HBD
57.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H29NO5
MW 423.51
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -0.25

Activity Summary

IC50 5 meas. best 5.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.44 5.44 3600.0 1
NCI-H460
CHEMBL396
 IC50 5.44 5.44 3600.0 1
NCI-H1975
CHEMBL614348
 IC50 5.07 5.07 8500.0 1
L02
CHEMBL4296457
 IC50 5.01 5.01 9800.0 1
NCI-H1650
CHEMBL1075518
 IC50 4.92 4.92 12000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H460 IC50 = 3600.0 nM 5.44 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 29655083
A549 IC50 = 3600.0 nM 5.44 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 29655083
NCI-H1975 IC50 = 8500.0 nM 5.07 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 29655083
L02 IC50 = 9800.0 nM 5.01 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 29655083
NCI-H1650 IC50 = 12000.0 nM 4.92 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 29655083

Literature References

PubMed DOI Target Context # Activities
29655083 10.1016/j.ejmech.2018.03.051 Unchecked 4
29655083 10.1016/j.ejmech.2018.03.051 NCI-H460 1
29655083 10.1016/j.ejmech.2018.03.051 A549 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H1650 1
29655083 10.1016/j.ejmech.2018.03.051 NCI-H1975 1
29655083 10.1016/j.ejmech.2018.03.051 L02 1

Data from ChEMBL 36 via Core Engine