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Compound Detail

CHEMBL542751

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Cl.NCCCCNCCCCNCc1ccc2ccc3cccc4ccc1c2c34
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL542751
Phase Preclinical
Structure Type MOL
InChI Key GKFXTBVEOKNMBA-UHFFFAOYSA-N
Parent Compound CHEMBL1188543
Active Moiety CHEMBL1188543
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

373.5
MW (Da)
4.78
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.26
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 C25H32ClN3
MW 410.01
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -0.08

Activity Summary

IC50 4 meas. best 6.44

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.44 6.42 360.0 2
CHO-MG
CHEMBL614558
 IC50 6.34 6.34 460.0 1
CHO
CHEMBL613853
 IC50 4.81 4.81 15500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 360.0 nM 6.44 Cytotoxicity in DFMO treated L1210 cell lines 14613316
L1210 IC50 = 400.0 nM 6.4 Cytotoxicity in L1210 cell lines 14613316
CHO-MG IC50 = 460.0 nM 6.34 Cytotoxicity in CHO-MG cell lines 14613316
CHO IC50 = 15500.0 nM 4.81 Cytotoxicity in CHO cell lines 14613316

Literature References

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

Data from ChEMBL 36 via Core Engine