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Compound Detail

CHEMBL4093452

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Cl.Cl.Cl.NCCCNCCCN1CCCCCCCCCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4093452
Phase Preclinical
Structure Type MOL
InChI Key VTNIDUZFSFCWSX-UHFFFAOYSA-N
Parent Compound CHEMBL371814
Active Moiety CHEMBL371814
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.6
MW (Da)
4.31
ALogP
3
HBA
2
HBD
41.3
PSA (Ų)
0.69
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H46Cl3N3
MW 434.97
Aromatic Rings 0
Heavy Atoms 23
NP-Likeness -0.48

Activity Summary

IC50 3 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.0 5.77 990.0 2
CHO-MG
CHEMBL614558
 IC50 5.53 5.53 2960.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 990.0 nM 6.0 Antiproliferative activity against human L3.6p1 cells after 48 hrs in presence o... 28976754
Unchecked IC50 = 2900.0 nM 5.54 Substrate activity at PTS in CHO cells assessed as reduction in cell viability a... 28976754
CHO-MG IC50 = 2960.0 nM 5.53 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 36
28976754 10.1021/acs.jmedchem.7b01222 CHO-MG 1

Data from ChEMBL 36 via Core Engine