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Compound Detail

CHEMBL5074452

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CC(C)(C)OC(=O)N1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5074452
Phase Preclinical
Structure Type MOL
InChI Key YZNQXICDHDFEHF-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

530.7
MW (Da)
4.54
ALogP
6
HBA
1
HBD
84.0
PSA (Ų)
0.44
QED
1
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H38N4O4
MW 530.67
Aromatic Rings 3
Heavy Atoms 39
NP-Likeness -1.38

Activity Summary

IC50 2 meas. best 7.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ramos
CHEMBL614629
 IC50 7.8 7.8 15.9 1
SK-OV-3
CHEMBL614925
 IC50 7.27 7.27 53.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ramos IC50 = 15.9 nM 7.8 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857
SK-OV-3 IC50 = 53.3 nM 7.27 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857

Literature References

PubMed DOI Target Context # Activities
34081857 10.1021/acs.jmedchem.0c01961 K562 1
34081857 10.1021/acs.jmedchem.0c01961 SK-OV-3 1
34081857 10.1021/acs.jmedchem.0c01961 Ramos 1

Data from ChEMBL 36 via Core Engine