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Compound Detail

CHEMBL540098

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Cl.Cl.Cl.NCCCCNCCNCCCc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540098
Phase Preclinical
Structure Type MOL
InChI Key GQEXWTDTGGTLLE-UHFFFAOYSA-N
Parent Compound CHEMBL1190096
Active Moiety CHEMBL1190096
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
3.84
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.36
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 C23H34Cl3N3
MW 458.91
Aromatic Rings 3
Heavy Atoms 26

Activity Summary

IC50 3 meas. best 4.12
Ki 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 Ki 5.96 5.96 1100.0 1
L1210
CHEMBL386
 IC50 4.12 4.12 76300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 Ki = 1100.0 nM 5.96 Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc... 15537360
L1210 IC50 = 76300.0 nM 4.12 Inhibitory concentration was measured against murine L1210 cancer cell line 15537360

Literature References

PubMed DOI Target Context # Activities
15537360 10.1021/jm0497040 L1210 2
15537360 10.1021/jm0497040 CHO-MG 2
15537360 10.1021/jm0497040 NON-PROTEIN TARGET 1

Data from ChEMBL 36 via Core Engine