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Compound Detail

CHEMBL4781975

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COc1ccc2c(c1)c1ccc3c(c1n2Cc1cc(F)ccc1F)C=CC(C)(C)O3
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4781975
Phase Preclinical
Structure Type MOL
InChI Key WURMYUIBTFYQSU-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

405.4
MW (Da)
6.31
ALogP
3
HBA
0
HBD
23.4
PSA (Ų)
0.40
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H21F2NO2
MW 405.44
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness 0.04

Activity Summary

IC50 5 meas. best 5.04

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.04 5.04 9100.0 1
PC-3
CHEMBL390
 IC50 4.48 4.48 33100.0 1
MCF7
CHEMBL387
 IC50 4.29 4.29 51800.0 1
A549
CHEMBL392
 IC50 4.27 4.27 53300.0 1
DLD-1
CHEMBL614285
 IC50 4.27 4.27 54200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 9100.0 nM 5.04 Anticancer activity against human HepG2 cells assessed as cell growth inhibition... 30772606
PC-3 IC50 = 33100.0 nM 4.48 Anticancer activity against human PC-3 cells assessed as cell growth inhibition ... 30772606
MCF7 IC50 = 51800.0 nM 4.29 Anticancer activity against human MCF7 cells assessed as cell growth inhibition ... 30772606
DLD-1 IC50 = 54200.0 nM 4.27 Anticancer activity against human DLD-1 cells assessed as cell growth inhibition... 30772606
A549 IC50 = 53300.0 nM 4.27 Anticancer activity against human A549 cells assessed as cell growth inhibition ... 30772606

Literature References

PubMed DOI Target Context # Activities
30772606 10.1016/j.ejmech.2019.02.003 MCF7 1
30772606 10.1016/j.ejmech.2019.02.003 MDA-MB-231 1
30772606 10.1016/j.ejmech.2019.02.003 DU-145 1
30772606 10.1016/j.ejmech.2019.02.003 PC-3 1
30772606 10.1016/j.ejmech.2019.02.003 HepG2 1
30772606 10.1016/j.ejmech.2019.02.003 DLD-1 1
30772606 10.1016/j.ejmech.2019.02.003 A549 1
30772606 10.1016/j.ejmech.2019.02.003 HEK293 1

Data from ChEMBL 36 via Core Engine