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Compound Detail

CHEMBL4167818

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CCN1C/C(=C\c2cc(OC)c(OC)c(OC)c2)C(=O)/C(=C/c2cc(OC)c(OC)c(OC)c2)C1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167818
Phase Preclinical
Structure Type MOL
InChI Key IOFNKUXFKVPLPF-LQGKIZFRSA-N
6
Targets
9
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

483.6
MW (Da)
4.11
ALogP
8
HBA
0
HBD
75.7
PSA (Ų)
0.49
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H33NO7
MW 483.56
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.13

Activity Summary

IC50 9 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.38 5.38 4200.0 1
NCI-H460
CHEMBL396
 IC50 5.31 5.31 4900.0 1
NCI-H1975
CHEMBL614348
 IC50 5.19 5.19 6500.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.09 5.09 8200.0 1
L02
CHEMBL4296457
 IC50 4.89 4.5167 12800.0 3
HEp-2
CHEMBL614735
 IC50 4.78 4.78 16590.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 4200.0 nM 5.38 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 29655083
NCI-H460 IC50 = 4900.0 nM 5.31 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 29655083
NCI-H1975 IC50 = 6500.0 nM 5.19 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 29655083
NCI-H1650 IC50 = 8200.0 nM 5.09 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 29655083
L02 IC50 = 12800.0 nM 4.89 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 29655083
HEp-2 IC50 = 16590.0 nM 4.78 Cytotoxicity against human Hep2 Cells 31129455
HEp-2 IC50 = 16590.0 nM 4.78 Antiproliferative activity against human HEp-2 cells assessed as cell growth inh... 32172081
L02 IC50 = 46790.0 nM 4.33 Cytotoxicity against human HL-7702 cells 31129455
L02 IC50 = 46790.0 nM 4.33 Antiproliferative activity against human HL7702 cells assessed as cell growth in... 32172081

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
31129455 10.1016/j.ejmech.2019.04.058 HEp-2 1
31129455 10.1016/j.ejmech.2019.04.058 L02 1
32172081 10.1016/j.ejmech.2020.112177 HEp-2 1
32172081 10.1016/j.ejmech.2020.112177 L02 1

Data from ChEMBL 36 via Core Engine