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Compound Detail

CHEMBL4845985

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COc1cccc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4845985
Phase Preclinical
Structure Type MOL
InChI Key FUXOWBLUVVXDPD-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

537.6
MW (Da)
6.27
ALogP
6
HBA
0
HBD
51.0
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C30H30F3N3O3
MW 537.58
Aromatic Rings 4
Heavy Atoms 39
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 6.1 6.1 800.0 1
Mahlavu
CHEMBL4296473
 IC50 5.85 5.85 1400.0 1
MCF7
CHEMBL387
 IC50 5.7 5.7 2000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 800.0 nM 6.1 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
Mahlavu IC50 = 1400.0 nM 5.85 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549
MCF7 IC50 = 2000.0 nM 5.7 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