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Compound Detail

CHEMBL4873417

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Cc1cc(-c2cc(CN3CCN(Cc4ccc(C(F)(F)F)cc4)CC3)no2)ccc1OCc1cccc(C#N)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4873417
Phase Preclinical
Structure Type MOL
InChI Key ADIXQAWUEPGBRI-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

546.6
MW (Da)
6.44
ALogP
6
HBA
0
HBD
65.5
PSA (Ų)
0.25
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 C31H29F3N4O2
MW 546.59
Aromatic Rings 4
Heavy Atoms 40
NP-Likeness -1.67

Activity Summary

IC50 3 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mahlavu
CHEMBL4296473
 IC50 6.35 6.35 450.0 1
Huh-7
CHEMBL614039
 IC50 6.22 6.22 600.0 1
MCF7
CHEMBL387
 IC50 6.16 6.16 700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mahlavu IC50 = 450.0 nM 6.35 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549
Huh-7 IC50 = 600.0 nM 6.22 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
MCF7 IC50 = 700.0 nM 6.16 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