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Compound Detail

CHEMBL598852

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CCCCCCCCN1C(=O)c2cccc3c(NCCNCCN(C)C)ccc(c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL598852
Phase Preclinical
Structure Type MOL
InChI Key XCPJMZTUZTZFCL-UHFFFAOYSA-N
9
Targets
10
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
4.36
ALogP
5
HBA
2
HBD
64.7
PSA (Ų)
0.34
QED
0
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C26H38N4O2
MW 438.62
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.94

Activity Summary

IC50 10 meas. best 5.68

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.68 5.485 2100.0 2
MCF7
CHEMBL387
 IC50 5.42 5.42 3760.0 1
HeLa
CHEMBL399
 IC50 5.35 5.35 4500.0 1
A549
CHEMBL392
 IC50 5.11 5.11 7800.0 1
MDA-MB-231
CHEMBL400
 IC50 5.07 5.07 8600.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 5.03 5.03 9270.0 1
MKN-45
CHEMBL614354
 IC50 5.03 5.03 9280.0 1
Fibroblast growth factor receptor 1
CHEMBL3650
 IC50 4.74 4.74 18060.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 4.31 4.31 48940.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 2100.0 nM 5.68 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 23770449
MCF7 IC50 = 3760.0 nM 5.42 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 20170164
HeLa IC50 = 4500.0 nM 5.35 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 20170164
HL-60 IC50 = 5130.0 nM 5.29 Cytotoxicity against human HL60 cells after 72 hrs by MTT assay 20170164
A549 IC50 = 7800.0 nM 5.11 Cytotoxicity against human A549 cells after 72 hrs by sulforhodamine B assay 23770449
MDA-MB-231 IC50 = 8600.0 nM 5.07 Cytotoxicity against human MDA-MB-231 cells after 72 hrs by sulforhodamine B ass... 23770449
NON-PROTEIN TARGET IC50 = 9270.0 nM 5.03 Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay 20170164
MKN-45 IC50 = 9280.0 nM 5.03 Cytotoxicity against human MKN45 cells after 72 hrs by MTT assay 20170164
Fibroblast growth factor receptor 1 IC50 = 18060.0 nM 4.74 Inhibition of FGFR1 (unknown origin) using poly (Glu, Tyr)4:1 as substrate by EL... 23770449
Vascular endothelial growth factor receptor 2 IC50 = 48940.0 nM 4.31 Inhibition of KDR (unknown origin) using poly (Glu, Tyr)4:1 as substrate by ELIS... 23770449

Literature References

PubMed DOI Target Context # Activities
23770449 10.1016/j.ejmech.2013.05.002 NON-PROTEIN TARGET 10
20170164 10.1021/jm100025u HeLa 8
23770449 10.1016/j.ejmech.2013.05.002 Fibroblast growth factor receptor 1 5
20170164 10.1021/jm100025u Calf thymus DNA 2
23770449 10.1016/j.ejmech.2013.05.002 ADMET 2
23770449 10.1016/j.ejmech.2013.05.002 DNA 2
23770449 10.1016/j.ejmech.2013.05.002 DNA topoisomerase 2-alpha 1
20170164 10.1021/jm100025u HL-60 1
23770449 10.1016/j.ejmech.2013.05.002 HL-60 1
23770449 10.1016/j.ejmech.2013.05.002 MDA-MB-231 1
23770449 10.1016/j.ejmech.2013.05.002 A549 1
23770449 10.1016/j.ejmech.2013.05.002 No relevant target 1
23770449 10.1016/j.ejmech.2013.05.002 Vascular endothelial growth factor receptor 2 1
23770449 10.1016/j.ejmech.2013.05.002 Platelet-derived growth factor receptor alpha 1
23770449 10.1016/j.ejmech.2013.05.002 Platelet-derived growth factor receptor beta 1
20170164 10.1021/jm100025u DNA topoisomerase 2-alpha 1
20170164 10.1021/jm100025u Nucleic Acid 1
20170164 10.1021/jm100025u MKN-45 1
20170164 10.1021/jm100025u NON-PROTEIN TARGET 1
20170164 10.1021/jm100025u MCF7 1

Data from ChEMBL 36 via Core Engine