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Compound Detail

CHEMBL2407635

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CCCCCCCCCCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2407635
Phase Preclinical
Structure Type MOL
InChI Key VPVRYPAYFDGMSE-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

550.8
MW (Da)
7.48
ALogP
5
HBA
2
HBD
64.7
PSA (Ų)
0.12
QED
2
Ro5 Violations
22
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C34H54N4O2
MW 550.83
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness -0.76

Activity Summary

IC50 3 meas. best 4.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MDA-MB-231
CHEMBL400
 IC50 4.75 4.75 17700.0 1
HL-60
CHEMBL383
 IC50 4.61 4.61 24500.0 1
A549
CHEMBL392
 IC50 4.5 4.5 31300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MDA-MB-231 IC50 = 17700.0 nM 4.75 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... 23770449
HL-60 IC50 = 24500.0 nM 4.61 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23770449
A549 IC50 = 31300.0 nM 4.5 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 23770449

Literature References

PubMed DOI Target Context # Activities
23770449 10.1016/j.ejmech.2013.05.002 DNA 2
23770449 10.1016/j.ejmech.2013.05.002 ADMET 2
23770449 10.1016/j.ejmech.2013.05.002 Fibroblast growth factor receptor 1 1
23770449 10.1016/j.ejmech.2013.05.002 Platelet-derived growth factor receptor beta 1
23770449 10.1016/j.ejmech.2013.05.002 Platelet-derived growth factor receptor alpha 1
23770449 10.1016/j.ejmech.2013.05.002 Vascular endothelial growth factor receptor 2 1
23770449 10.1016/j.ejmech.2013.05.002 No relevant target 1
23770449 10.1016/j.ejmech.2013.05.002 A549 1
23770449 10.1016/j.ejmech.2013.05.002 MDA-MB-231 1
23770449 10.1016/j.ejmech.2013.05.002 HL-60 1
23770449 10.1016/j.ejmech.2013.05.002 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine