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Compound Detail

CHEMBL4065836

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Cl.Cl.Cl.NCCCNCCCNCCC1CCCCCCCCCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4065836
Phase Preclinical
Structure Type MOL
InChI Key WHZZTBWDFLRZRY-UHFFFAOYSA-N
Parent Compound CHEMBL4117036
Active Moiety CHEMBL4117036
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

367.7
MW (Da)
5.39
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.45
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H52Cl3N3
MW 477.05
Aromatic Rings 0
Heavy Atoms 26
NP-Likeness 0.02

Activity Summary

IC50 3 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.6 5.54 2510.0 2
CHO-MG
CHEMBL614558
 IC50 5.55 5.55 2800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 2510.0 nM 5.6 Substrate activity at PTS in CHO cells assessed as reduction in cell viability a... 28976754
CHO-MG IC50 = 2800.0 nM 5.55 Cytotoxicity against CHO-MG cells assessed as reduction in cell viability after ... 28976754
Unchecked IC50 = 3340.0 nM 5.48 Antiproliferative activity against human L3.6p1 cells after 48 hrs in presence o... 28976754

Literature References

PubMed DOI Target Context # Activities
28976754 10.1021/acs.jmedchem.7b01222 Unchecked 6
28976754 10.1021/acs.jmedchem.7b01222 CHO-MG 1

Data from ChEMBL 36 via Core Engine