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Compound Detail

CHEMBL5082859

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O=C(Cc1ccc(-c2ccc(OCCCN3CCOCC3)cc2)cn1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082859
Phase Preclinical
Structure Type MOL
InChI Key OUFHZZJDVQRYFC-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

445.6
MW (Da)
3.71
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.48
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 C27H31N3O3
MW 445.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.48

Activity Summary

IC50 3 meas. best 7.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.81 7.81 15.6 1
K562
CHEMBL385
 IC50 7.29 7.29 50.9 1
Ramos
CHEMBL614629
 IC50 6.89 6.89 129.3 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 15.6 nM 7.81 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
K562 IC50 = 50.9 nM 7.29 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 34081857
Ramos IC50 = 129.3 nM 6.89 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 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