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Compound Detail

CHEMBL4861159

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FC(F)(F)c1ccc(CN2CCN(Cc3cc(-c4ccc(OCc5ccccc5)cc4)on3)CC2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4861159
Phase Preclinical
Structure Type MOL
InChI Key ZPPYPTBCGVBXQX-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

507.6
MW (Da)
6.26
ALogP
5
HBA
0
HBD
41.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H28F3N3O2
MW 507.56
Aromatic Rings 4
Heavy Atoms 37
NP-Likeness -1.42

Activity Summary

IC50 3 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.77 5.77 1700.0 1
MCF7
CHEMBL387
 IC50 5.54 5.54 2900.0 1
Mahlavu
CHEMBL4296473
 IC50 4.93 4.93 11700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 1700.0 nM 5.77 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
MCF7 IC50 = 2900.0 nM 5.54 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33951549
Mahlavu IC50 = 11700.0 nM 4.93 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549

Literature References

PubMed DOI Target Context # Activities
33951549 10.1016/j.ejmech.2021.113489 Huh-7 17
33951549 10.1016/j.ejmech.2021.113489 Mahlavu 11
33951549 10.1016/j.ejmech.2021.113489 SNU-475 8
33951549 10.1016/j.ejmech.2021.113489 HepG2 7
33951549 10.1016/j.ejmech.2021.113489 Unchecked 6
33951549 10.1016/j.ejmech.2021.113489 Mitogen-activated protein kinase; ERK1/ERK2 4
33951549 10.1016/j.ejmech.2021.113489 Serine/threonine-protein kinase AKT 3
33951549 10.1016/j.ejmech.2021.113489 MCF7 1
33951549 10.1016/j.ejmech.2021.113489 Cellular tumor antigen p53 1
33951549 10.1016/j.ejmech.2021.113489 Molecular identity unknown 1

Data from ChEMBL 36 via Core Engine