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Compound Detail

CHEMBL4850692

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COc1cc(COc2ccc(-c3cc(CN4CCN(Cc5ccc(C(F)(F)F)cc5)CC4)no3)cc2)cc(OC)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4850692
Phase Preclinical
Structure Type MOL
InChI Key NEODCXVQJKVLDB-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

567.6
MW (Da)
6.27
ALogP
7
HBA
0
HBD
60.2
PSA (Ų)
0.22
QED
2
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32F3N3O4
MW 567.61
Aromatic Rings 4
Heavy Atoms 41
NP-Likeness -1.24

Activity Summary

IC50 3 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 7.0 7.0 100.0 1
Huh-7
CHEMBL614039
 IC50 5.82 5.82 1500.0 1
Mahlavu
CHEMBL4296473
 IC50 5.37 5.37 4300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 100.0 nM 7.0 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33951549
Huh-7 IC50 = 1500.0 nM 5.82 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
Mahlavu IC50 = 4300.0 nM 5.37 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 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