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Compound Detail

CHEMBL5090203

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

Basic Information

ChEMBL ID CHEMBL5090203
Phase Preclinical
Structure Type MOL
InChI Key FJDINEKIXMYIAQ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
3.15
ALogP
5
HBA
1
HBD
74.8
PSA (Ų)
0.52
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H32N4O3
MW 472.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 8.4 8.4 4.0 1
Ramos
CHEMBL614629
 IC50 8.14 8.14 7.3 1
K562
CHEMBL385
 IC50 7.84 7.84 14.4 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 4.0 nM 8.4 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
Ramos IC50 = 7.3 nM 8.14 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857
K562 IC50 = 14.4 nM 7.84 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