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Compound Detail

CHEMBL540379

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Cl.c1ccc2c(CNCCCCNCCCCN3CCNCC3)c3ccccc3cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL540379
Phase Preclinical
Structure Type MOL
InChI Key WUWQAYARGCXAGW-UHFFFAOYSA-N
Parent Compound CHEMBL1190230
Active Moiety CHEMBL1190230
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

418.6
MW (Da)
4.14
ALogP
4
HBA
3
HBD
39.3
PSA (Ų)
0.31
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 C27H39ClN4
MW 455.09
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.62

Activity Summary

IC50 2 meas. best 5.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.22 5.22 6070.0 1
HeLa
CHEMBL399
 IC50 5.02 5.02 9580.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 6070.0 nM 5.22 Cytotoxicity against mouse B16 cells by MTT assay 17574415
HeLa IC50 = 9580.0 nM 5.02 Cytotoxicity against human HeLa cells by MTT assay 17574415

Literature References

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

Data from ChEMBL 36 via Core Engine