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Compound Detail

CHEMBL557367

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COc1ccc2cc(CNCCCCNCCCCN)ccc2c1.Cl
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL557367
Phase Preclinical
Structure Type MOL
InChI Key AISSJNQOSNYDKI-UHFFFAOYSA-N
Parent Compound CHEMBL1196535
Active Moiety CHEMBL1196535
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

329.5
MW (Da)
3.05
ALogP
4
HBA
3
HBD
59.3
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 C20H32ClN3O
MW 365.95
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.22

Activity Summary

IC50 3 meas. best 5.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HeLa
CHEMBL399
 IC50 5.92 5.92 1200.0 1
B16
CHEMBL381
 IC50 5.31 5.31 4880.0 1
L1210
CHEMBL386
 IC50 4.82 4.82 15060.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HeLa IC50 = 1200.0 nM 5.92 Cytotoxicity against human HeLa cells by MTT assay 17574415
B16 IC50 = 4880.0 nM 5.31 Cytotoxicity against mouse B16 cells by MTT assay 17574415
L1210 IC50 = 15060.0 nM 4.82 Cytotoxicity against mouse L1210 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