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

CHEMBL528807

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
CCN1CCN(c2cc(C)c3cc(NC(=O)c4cccc(Cl)c4)ccc3n2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL528807
Phase Preclinical
Structure Type MOL
InChI Key DMZUSCNWIIQENO-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

408.9
MW (Da)
4.59
ALogP
4
HBA
1
HBD
48.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25ClN4O
MW 408.93
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -2.19

Activity Summary

IC50 2 meas. best 5.42

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.42 5.42 3820.0 1
SK-BR-3
CHEMBL613834
 IC50 4.75 4.75 17820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 3820.0 nM 5.42 Antiproliferative activity against human MCF7 cells incubated for 72 hrs by MTT ... 29028527
SK-BR-3 IC50 = 17820.0 nM 4.75 Antiproliferative activity against human SKBR3 cells incubated for 72 hrs by MTT... 29028527

Literature References

PubMed DOI Target Context # Activities
20485427 10.1038/nature09107 Plasmodium falciparum 4
20485427 10.1038/nature09107 Unchecked 1
20485427 10.1038/nature09107 HepG2 1
- 10.6019/CHEMBL3433997 Hexose transporter 1 1
- 10.6019/CHEMBL3433997 Glucose transporter 1
- 10.6019/CHEMBL3433997 Solute carrier family 2, facilitated glucose transporter member 1 1
29028527 10.1016/j.ejmech.2017.07.080 MCF7 1
29028527 10.1016/j.ejmech.2017.07.080 SK-BR-3 1

Data from ChEMBL 36 via Core Engine