Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL5074616

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C(Cc1ccc(-c2ccc(OCCCCN3CC4CCC(C3)O4)cc2)cn1)NCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5074616
Phase Preclinical
Structure Type MOL
InChI Key IGWFFRSTXYJORM-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

485.6
MW (Da)
4.63
ALogP
5
HBA
1
HBD
63.7
PSA (Ų)
0.40
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 C30H35N3O3
MW 485.63
Aromatic Rings 3
Heavy Atoms 36
NP-Likeness -0.83

Activity Summary

IC50 3 meas. best 7.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Ramos
CHEMBL614629
 IC50 7.76 7.76 17.3 1
SK-OV-3
CHEMBL614925
 IC50 7.66 7.66 21.8 1
K562
CHEMBL385
 IC50 7.39 7.39 40.5 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Ramos IC50 = 17.3 nM 7.76 Antiproliferative activity against human Ramos cells assessed as inhibition of c... 34081857
SK-OV-3 IC50 = 21.8 nM 7.66 Antiproliferative activity against human SK-OV-3 cells assessed as inhibition of... 34081857
K562 IC50 = 40.5 nM 7.39 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