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Compound Detail

CHEMBL537630

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Cl.Cl.Cl.NCCCCN(CCCCN)Cc1c2ccccc2cc2ccccc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL537630
Phase Preclinical
Structure Type MOL
InChI Key BRYMMGMQZRFAAO-UHFFFAOYSA-N
Parent Compound CHEMBL1188883
Active Moiety CHEMBL1188883
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

349.5
MW (Da)
4.27
ALogP
3
HBA
2
HBD
55.3
PSA (Ų)
0.42
QED
0
Ro5 Violations
10
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
NP-Likeness -0.38

Activity Summary

IC50 3 meas. best 4.12
Ki 1 meas. best 4.9

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 Ki 4.9 4.9 12700.0 1
L1210
CHEMBL386
 IC50 4.12 4.12 76700.0 1
CHO-MG
CHEMBL614558
 IC50 4.06 4.06 86600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 Ki = 12700.0 nM 4.9 Inhibitory activity measured against [14C]spermidine uptake in murine L1210 canc... 15537360
L1210 IC50 = 76700.0 nM 4.12 Inhibitory concentration was measured against murine L1210 cancer cell line 15537360
CHO-MG IC50 = 86600.0 nM 4.06 Inhibitory concentration was measured against chinese hamster ovary (CHO-MG) cel... 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