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Compound Detail

CHEMBL536076

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Cl.NCCCCNCCCCNCc1ccc(-c2ccccc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536076
Phase Preclinical
Structure Type MOL
InChI Key ZUAGEPPSJMOJHD-UHFFFAOYSA-N
Parent Compound CHEMBL1188332
Active Moiety CHEMBL1188332
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

325.5
MW (Da)
3.55
ALogP
3
HBA
3
HBD
50.1
PSA (Ų)
0.52
QED
0
Ro5 Violations
12
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H32ClN3
MW 361.96
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.30

Activity Summary

IC50 3 meas. best 5.91

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.91 5.91 1220.0 1
HeLa
CHEMBL399
 IC50 5.44 5.44 3610.0 1
L1210
CHEMBL386
 IC50 5.0 5.0 9980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 1220.0 nM 5.91 Cytotoxicity against mouse B16 cells by MTT assay 17574415
HeLa IC50 = 3610.0 nM 5.44 Cytotoxicity against human HeLa cells by MTT assay 17574415
L1210 IC50 = 9980.0 nM 5.0 Cytotoxicity against mouse L1210 cells by MTT assay 17574415

Literature References

PubMed DOI Target Context # Activities
17574415 10.1016/j.bmcl.2007.06.009 B16 10
17574415 10.1016/j.bmcl.2007.06.009 L1210 2
17574415 10.1016/j.bmcl.2007.06.009 HeLa 1

Data from ChEMBL 36 via Core Engine