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Compound Detail

CHEMBL4845898

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N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(c5ccc(F)cc5)CC4)no3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845898
Phase Preclinical
Structure Type MOL
InChI Key VOIVJSCOYSUPGD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

468.5
MW (Da)
5.25
ALogP
6
HBA
0
HBD
65.5
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H25FN4O2
MW 468.53
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -2.04

Activity Summary

IC50 3 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.82 5.82 1500.0 1
Mahlavu
CHEMBL4296473
 IC50 5.66 5.66 2200.0 1
MCF7
CHEMBL387
 IC50 5.62 5.62 2400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
Mahlavu IC50 = 2200.0 nM 5.66 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549
MCF7 IC50 = 2400.0 nM 5.62 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33951549

Literature References

PubMed DOI Target Context # Activities
33951549 10.1016/j.ejmech.2021.113489 MCF7 1
33951549 10.1016/j.ejmech.2021.113489 Huh-7 1
33951549 10.1016/j.ejmech.2021.113489 Mahlavu 1

Data from ChEMBL 36 via Core Engine