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Compound Detail

CHEMBL3581010

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C#CCCCCOc1ccc(-c2nc3ccc(-c4nc5ccc(N6CCN(C)CC6)cc5[nH]4)cc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3581010
Phase Preclinical
Structure Type MOL
InChI Key MXQUFOIOSKVEHA-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

504.6
MW (Da)
5.71
ALogP
5
HBA
2
HBD
73.1
PSA (Ų)
0.21
QED
2
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H32N6O
MW 504.64
Aromatic Rings 5
Heavy Atoms 38
NP-Likeness -0.89

Activity Summary

IC50 2 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DU-145
CHEMBL613508
 IC50 5.67 5.67 2120.0 1
Unchecked
CHEMBL612545
 IC50 5.34 5.34 4570.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DU-145 IC50 = 2120.0 nM 5.67 Cytotoxicity against human DU145 cells after 48 hrs by sulforhodamine B assay 25083189
Unchecked IC50 = 4570.0 nM 5.34 Inhibition of Escherichia coli DNA topoisomerase-1 using supercoiled pBAD-GFPuv ... 25083189

Literature References

PubMed DOI Target Context # Activities
25083189 10.1039/c4md00140k DNA topoisomerase 1 2
28513176 10.1021/acs.jmedchem.7b00191 Unchecked 2
28513176 10.1021/acs.jmedchem.7b00191 Staphylococcus aureus 2
25083189 10.1039/c4md00140k Escherichia coli 2
25083189 10.1039/c4md00140k Staphylococcus aureus 2
25083189 10.1039/c4md00140k Unchecked 2
25083189 10.1039/c4md00140k DU-145 1
25083189 10.1039/c4md00140k Calf thymus DNA 1
25083189 10.1039/c4md00140k Pseudomonas aeruginosa 1
25083189 10.1039/c4md00140k Enterococcus faecalis 1
27884695 10.1016/j.bmcl.2016.10.076 Unchecked 1
25083189 10.1039/c4md00140k DNA gyrase 1
28513176 10.1021/acs.jmedchem.7b00191 Staphylococcus epidermidis 1
28513176 10.1021/acs.jmedchem.7b00191 Enterococcus faecium 1
28513176 10.1021/acs.jmedchem.7b00191 Shigella flexneri 1
28513176 10.1021/acs.jmedchem.7b00191 Escherichia coli 1
28513176 10.1021/acs.jmedchem.7b00191 Acinetobacter baumannii 1
28513176 10.1021/acs.jmedchem.7b00191 Pseudomonas aeruginosa 1
28513176 10.1021/acs.jmedchem.7b00191 Klebsiella pneumoniae 1
28513176 10.1021/acs.jmedchem.7b00191 Enterobacter cloacae 1

Data from ChEMBL 36 via Core Engine