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Compound Detail

CHEMBL4855132

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N#Cc1cccc(COc2ccc(-c3cc(CN4CCN(CC5CCCO5)CC4)no3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4855132
Phase Preclinical
Structure Type MOL
InChI Key SJOXJYSQGRQWED-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
4.09
ALogP
7
HBA
0
HBD
74.8
PSA (Ų)
0.50
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H30N4O3
MW 458.56
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.63

Activity Summary

IC50 3 meas. best 5.38

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Huh-7
CHEMBL614039
 IC50 5.38 5.38 4200.0 1
Mahlavu
CHEMBL4296473
 IC50 5.32 5.32 4800.0 1
MCF7
CHEMBL387
 IC50 5.08 5.08 8400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Huh-7 IC50 = 4200.0 nM 5.38 Antiproliferative activity against human Huh-7 cells assessed as reduction in ce... 33951549
Mahlavu IC50 = 4800.0 nM 5.32 Antiproliferative activity against human Mahlavu cells assessed as reduction in ... 33951549
MCF7 IC50 = 8400.0 nM 5.08 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