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Compound Detail

CHEMBL536525

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Cl.c1ccc(-c2ccc(CNCCCCNCCCCN3CCNCC3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL536525
Phase Preclinical
Structure Type MOL
InChI Key FSDCTKQLJMFLAU-UHFFFAOYSA-N
Parent Compound CHEMBL1188490
Active Moiety CHEMBL1188490
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

394.6
MW (Da)
3.50
ALogP
4
HBA
3
HBD
39.3
PSA (Ų)
0.45
QED
0
Ro5 Violations
13
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H39ClN4
MW 431.07
Aromatic Rings 2
Heavy Atoms 29
NP-Likeness -0.75

Activity Summary

IC50 2 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
L1210
CHEMBL386
 IC50 4.69 4.69 20260.0 1
HeLa
CHEMBL399
 IC50 4.57 4.57 26820.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
L1210 IC50 = 20260.0 nM 4.69 Cytotoxicity against mouse L1210 cells by MTT assay 17574415
HeLa IC50 = 26820.0 nM 4.57 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 1
17574415 10.1016/j.bmcl.2007.06.009 HeLa 1

Data from ChEMBL 36 via Core Engine