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Compound Detail

CHEMBL536770

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Cl.NCCCCNCCCCNCc1ccc(CNCCCCNCCCCN)c(CNCCCCNCCCCN)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536770
Phase Preclinical
Structure Type MOL
InChI Key BJPWYVCBFSWMCT-UHFFFAOYSA-N
Parent Compound CHEMBL1188580
Active Moiety CHEMBL1188580
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

592.0
MW (Da)
2.28
ALogP
9
HBA
9
HBD
150.2
PSA (Ų)
0.06
QED
2
Ro5 Violations
33
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H70ClN9
MW 628.44
Aromatic Rings 1
Heavy Atoms 42
NP-Likeness -0.09

Activity Summary

IC50 3 meas. best 4.31
Ki 1 meas. best 6.31

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 6.31 6.31 490.0 1
L1210
CHEMBL386
 IC50 4.31 4.31 49300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 490.0 nM 6.31 Inhibition of [3H]spermidine uptake at PAT in mouse L1210 cells 18281932
L1210 IC50 = 49300.0 nM 4.31 Cytotoxicity against mouse L1210 cells in presence of ODC inhibitor difluorometh... 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

Data from ChEMBL 36 via Core Engine