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

CHEMBL4438549

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
Cc1cc(C)c(CNc2nc(-c3cccc(N4CCOCC4)c3)nc3[nH]cnc23)c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4438549
Phase Preclinical
Structure Type MOL
InChI Key QMOXFEWDDCJBNU-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

431.5
MW (Da)
2.77
ALogP
7
HBA
3
HBD
111.8
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H25N7O2
MW 431.50
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.57

Activity Summary

IC50 2 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.29 5.29 5190.0 1
HCT-116
CHEMBL394
 IC50 5.17 5.17 6840.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 5190.0 nM 5.29 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 6840.0 nM 5.17 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375

Literature References

PubMed DOI Target Context # Activities
31610375 10.1016/j.ejmech.2019.111728 A549 1
31610375 10.1016/j.ejmech.2019.111728 HCT-116 1
31610375 10.1016/j.ejmech.2019.111728 HepG2 1

Data from ChEMBL 36 via Core Engine