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Compound Detail

CHEMBL5075500

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O=C(Cc1ccc(-c2ccc(OCCCCN3CCOCC3)cc2)cn1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5075500
Phase Preclinical
Structure Type MOL
InChI Key CJWVPAGYDBUSIS-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

459.6
MW (Da)
4.10
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.44
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H33N3O3
MW 459.59
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -1.41

Activity Summary

IC50 3 meas. best 7.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
SK-OV-3
CHEMBL614925
 IC50 7.98 7.98 10.4 1
K562
CHEMBL385
 IC50 7.53 7.53 29.6 1
Ramos
CHEMBL614629
 IC50 7.36 7.36 43.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
SK-OV-3 IC50 = 10.4 nM 7.98 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
K562 IC50 = 29.6 nM 7.53 Antiproliferative activity against human K562 cells assessed as inhibition of ce... 34081857
Ramos IC50 = 43.5 nM 7.36 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