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Compound Detail

CHEMBL536774

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Cl.NCCCCNCCCCNCc1ccc(N(CCCl)CCCl)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536774
Phase Preclinical
Structure Type MOL
InChI Key RYWXXGXDWMPCET-UHFFFAOYSA-N
Parent Compound CHEMBL1188584
Active Moiety CHEMBL1188584
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

389.4
MW (Da)
3.17
ALogP
4
HBA
3
HBD
53.3
PSA (Ų)
0.30
QED
0
Ro5 Violations
16
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H35Cl3N4
MW 425.88
Aromatic Rings 1
Heavy Atoms 25
NP-Likeness -0.50

Activity Summary

IC50 2 meas. best 4.51
Ki 1 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 5.22 5.22 5970.0 1
L1210
CHEMBL386
 IC50 4.51 4.48 31100.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 5970.0 nM 5.22 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 31100.0 nM 4.51 Cytotoxicity against mouse L1210 cells after 24 hrs in presence of spermidine 18281932
L1210 IC50 = 35400.0 nM 4.45 Cytotoxicity against mouse L1210 cells after 48 hrs 18281932

Literature References

PubMed DOI Target Context # Activities
18281932 10.1021/jm070794t L1210 3
18281932 10.1021/jm070794t Unchecked 1
18281932 10.1021/jm070794t CHO-MG 1
18281932 10.1021/jm070794t CHO 1
18281932 10.1021/jm070794t ADMET 1
18281932 10.1021/jm070794t No relevant target 1

Data from ChEMBL 36 via Core Engine