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

CHEMBL4582357

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
CCC(CC)n1cnc2c(NCc3c(C)cc(C)[nH]c3=O)nc(-c3ccc(N4CCN(C(=O)OC(C)(C)C)CC4)nc3)nc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4582357
Phase Preclinical
Structure Type MOL
InChI Key ZBBBZRTYBPOKAL-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

601.8
MW (Da)
5.22
ALogP
10
HBA
2
HBD
134.2
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C32H43N9O3
MW 601.76
Aromatic Rings 4
Heavy Atoms 44
NP-Likeness -1.60

Activity Summary

IC50 3 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 6.28 6.28 520.0 1
HCT-116
CHEMBL394
 IC50 6.06 6.06 880.0 1
A549
CHEMBL392
 IC50 5.09 5.09 8210.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 520.0 nM 6.28 Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay 31610375
HCT-116 IC50 = 880.0 nM 6.06 Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay 31610375
A549 IC50 = 8210.0 nM 5.09 Antiproliferative activity against human A549 cells after 72 hrs by MTT assay 31610375

Literature References

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

Data from ChEMBL 36 via Core Engine