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Compound Detail

CHEMBL4077417

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Cl.Cl.Cl.NCCNCCNCC1CCCCCCCCCCCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4077417
Phase Preclinical
Structure Type MOL
InChI Key VBITYTCJKPBYAX-UHFFFAOYSA-N
Parent Compound CHEMBL4117697
Active Moiety CHEMBL4117697
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.6
MW (Da)
4.22
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.61
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 -0.02

Activity Summary

IC50 3 meas. best 5.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.9 5.755 1250.0 2
CHO-MG
CHEMBL614558
 IC50 5.59 5.59 2550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1250.0 nM 5.9 Antiproliferative activity against human L3.6p1 cells after 48 hrs in presence o... 28976754
Unchecked IC50 = 2480.0 nM 5.61 Substrate activity at PTS in CHO cells assessed as reduction in cell viability a... 28976754
CHO-MG IC50 = 2550.0 nM 5.59 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 6
28976754 10.1021/acs.jmedchem.7b01222 CHO-MG 1

Data from ChEMBL 36 via Core Engine