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Compound Detail

CHEMBL558813

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Cl.NC1CCC(NCCCCNCc2c3ccccc3cc3ccccc23)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL558813
Phase Preclinical
Structure Type MOL
InChI Key YQUFQUHQTOSXEV-UHFFFAOYSA-N
Parent Compound CHEMBL1196970
Active Moiety CHEMBL1196970
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

375.6
MW (Da)
4.72
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.39
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H34ClN3
MW 412.02
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.34

Activity Summary

IC50 4 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 6.16 6.08 700.0 2
CHO-MG
CHEMBL614558
 IC50 5.6 5.6 2500.0 1
CHO
CHEMBL613853
 IC50 4.76 4.76 17400.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 700.0 nM 6.16 Cytotoxicity in DFMO treated L1210 cell lines 14613316
L1210 IC50 = 1000.0 nM 6.0 Cytotoxicity in L1210 cell lines 14613316
CHO-MG IC50 = 2500.0 nM 5.6 Cytotoxicity in CHO-MG cell lines 14613316
CHO IC50 = 17400.0 nM 4.76 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