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

CHEMBL537020

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.NCCCCNCCCNCc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537020
Phase Preclinical
Structure Type MOL
InChI Key MYWFNQOAMYQEPU-UHFFFAOYSA-N
Parent Compound CHEMBL1188680
Active Moiety CHEMBL1188680
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.78
ALogP
4
HBA
3
HBD
53.3
PSA (Ų)
0.33
QED
0
Ro5 Violations
15
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H33Cl3N4
MW 411.85
Aromatic Rings 1
Heavy Atoms 24
NP-Likeness -0.54

Activity Summary

IC50 2 meas. best 5.18
Ki 1 meas. best 5.58

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.58 5.58 2660.0 1
L1210
CHEMBL386
 IC50 5.18 5.145 6530.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 2660.0 nM 5.58 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 6530.0 nM 5.18 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932
L1210 IC50 = 7830.0 nM 5.11 Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine 18281932

Literature References

PubMed DOI Target Context # Activities
18281932 10.1021/jm070794t L1210 3
18281932 10.1021/jm070794t Unchecked 1
18281932 10.1021/jm070794t CHO-MG 1
18281932 10.1021/jm070794t CHO 1
18281932 10.1021/jm070794t ADMET 1

Data from ChEMBL 36 via Core Engine