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Compound Detail

CHEMBL5079383

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CCN1CCN(CCOc2ccc(-c3ccc(CC(=O)NCc4ccccc4)nc3)cc2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5079383
Phase Preclinical
Structure Type MOL
InChI Key GBRQZVDAWNZIPK-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

458.6
MW (Da)
3.62
ALogP
5
HBA
1
HBD
57.7
PSA (Ų)
0.50
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H34N4O2
MW 458.61
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.39

Activity Summary

IC50 3 meas. best 7.84

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.84 7.84 14.5 1
Ramos
CHEMBL614629
 IC50 7.44 7.44 36.3 1
K562
CHEMBL385
 IC50 7.4 7.4 39.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 14.5 nM 7.84 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
Ramos IC50 = 36.3 nM 7.44 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857
K562 IC50 = 39.9 nM 7.4 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 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