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Compound Detail

CHEMBL538321

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Cl.Cl.Cl.NCCCCNCCCCNCC1=CC=CCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL538321
Phase Preclinical
Structure Type MOL
InChI Key ZMVHRBQSHYQBJR-UHFFFAOYSA-N
Parent Compound CHEMBL1189253
Active Moiety CHEMBL1189253
1
Targets
2
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

251.4
MW (Da)
1.96
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.49
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 C15H32Cl3N3
MW 360.80
Aromatic Rings 0
Heavy Atoms 18
NP-Likeness 0.81

Activity Summary

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

Target Activity Profile

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

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 Ki = 4500.0 nM 5.35 Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc... 15537360
L1210 IC50 = 36300.0 nM 4.44 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