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Compound Detail

CHEMBL542262

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Cl.NCCCCNCCCCNCc1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542262
Phase Preclinical
Structure Type MOL
InChI Key NMYVWROAUMZECH-UHFFFAOYSA-N
Parent Compound CHEMBL1191199
Active Moiety CHEMBL1191199
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

249.4
MW (Da)
1.88
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H28ClN3
MW 285.86
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.29

Activity Summary

IC50 3 meas. best 4.44
Ki 1 meas. best 5.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.35 5.35 4500.0 1
L1210
CHEMBL386
 IC50 4.44 4.44 36300.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 4500.0 nM 5.35 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 36300.0 nM 4.44 Cytotoxicity in L1210 cell lines 14613316
L1210 IC50 = 36300.0 nM 4.44 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932

Literature References

PubMed DOI Target Context # Activities
14613316 10.1021/jm030223a Unchecked 3
18281932 10.1021/jm070794t L1210 3
14613316 10.1021/jm030223a L1210 2
14613316 10.1021/jm030223a CHO 1
14613316 10.1021/jm030223a CHO-MG 1
18281932 10.1021/jm070794t Unchecked 1
18281932 10.1021/jm070794t CHO-MG 1
18281932 10.1021/jm070794t CHO 1

Data from ChEMBL 36 via Core Engine