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Compound Detail

CHEMBL4168285

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COc1cc(/C=C2\CN(C(=O)c3ccccc3F)C/C(=C\c3cc(OC)c(OC)c(OC)c3)C2=O)cc(OC)c1OC
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4168285
Phase Preclinical
Structure Type MOL
InChI Key DXOMJZKYYPAZHT-XHQRYOPUSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

577.6
MW (Da)
5.07
ALogP
8
HBA
0
HBD
92.8
PSA (Ų)
0.33
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H32FNO8
MW 577.61
Aromatic Rings 3
Heavy Atoms 42
NP-Likeness -0.51

Activity Summary

IC50 5 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.16 6.16 700.0 1
NCI-H1975
CHEMBL614348
 IC50 5.85 5.85 1400.0 1
NCI-H460
CHEMBL396
 IC50 5.82 5.82 1500.0 1
NCI-H1650
CHEMBL1075518
 IC50 5.72 5.72 1900.0 1
L02
CHEMBL4296457
 IC50 5.36 5.36 4400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 700.0 nM 6.16 Cytotoxicity against human A549 cells assessed as reduction in cell viability af... 29655083
NCI-H1975 IC50 = 1400.0 nM 5.85 Cytotoxicity against human NCI-H1975 cells assessed as reduction in cell viabili... 29655083
NCI-H460 IC50 = 1500.0 nM 5.82 Cytotoxicity against human H460 cells assessed as reduction in cell viability af... 29655083
NCI-H1650 IC50 = 1900.0 nM 5.72 Cytotoxicity against human NCI-H1650 cells assessed as reduction in cell viabili... 29655083
L02 IC50 = 4400.0 nM 5.36 Cytotoxicity against human HL7702 cells assessed as reduction in cell viability ... 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