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

CHEMBL4077239

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
Cl.Cl.Cl.Cl.NCCNCCNCCNCC1CCCCCCCCCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077239
Phase Preclinical
Structure Type MOL
InChI Key MEJAWZWBPWWGGI-UHFFFAOYSA-N
Parent Compound CHEMBL4116353
Active Moiety CHEMBL4116353
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

368.6
MW (Da)
3.81
ALogP
4
HBA
4
HBD
62.1
PSA (Ų)
0.44
QED
0
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H52Cl4N4
MW 514.50
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness -0.02

Activity Summary

IC50 3 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.79 5.705 1640.0 2
CHO-MG
CHEMBL614558
 IC50 5.58 5.58 2620.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1640.0 nM 5.79 Antiproliferative activity against human L3.6p1 cells after 48 hrs in presence o... 28976754
Unchecked IC50 = 2370.0 nM 5.62 Substrate activity at PTS in CHO cells assessed as reduction in cell viability a... 28976754
CHO-MG IC50 = 2620.0 nM 5.58 Cytotoxicity against CHO-MG cells assessed as reduction in cell viability after ... 28976754

Literature References

PubMed DOI Target Context # Activities
28976754 10.1021/acs.jmedchem.7b01222 Unchecked 34
28976754 10.1021/acs.jmedchem.7b01222 CHO-MG 1

Data from ChEMBL 36 via Core Engine