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Compound Detail

CHEMBL4867753

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CC(C)(C)OC(=O)N1CCN(Cc2cc(-c3ccc(OCc4cccc(C#N)c4)cc3)on2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4867753
Phase Preclinical
Structure Type MOL
InChI Key WOAOIAQMKLAPDJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

474.6
MW (Da)
4.84
ALogP
7
HBA
0
HBD
91.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O4
MW 474.56
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.81

Activity Summary

IC50 3 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.42 5.42 3800.0 1
Mahlavu
CHEMBL4296473
 IC50 5.25 5.25 5600.0 1
Huh-7
CHEMBL614039
 IC50 5.21 5.21 6100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3800.0 nM 5.42 Antiproliferative activity against human MCF7 cells assessed as reduction in cel... 33951549
Mahlavu IC50 = 5600.0 nM 5.25 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549
Huh-7 IC50 = 6100.0 nM 5.21 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 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