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Compound Detail

CHEMBL4084089

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COc1ccccc1CNCCCN1C(=O)c2ccc3c4c(ccc(c24)C1=O)C(=O)N(CCCNCCCN)C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4084089
Phase Preclinical
Structure Type MOL
InChI Key HXHVPSWNELPNPY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

557.6
MW (Da)
2.55
ALogP
8
HBA
3
HBD
134.1
PSA (Ų)
0.20
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C31H35N5O5
MW 557.65
Aromatic Rings 3
Heavy Atoms 41
NP-Likeness -0.40

Activity Summary

IC50 1 meas. best 5.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA topoisomerase 2-alpha
CHEMBL1806
 IC50 5.82 5.82 1500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA topoisomerase 2-alpha IC50 = 1500.0 nM 5.82 Inhibition of human topoisomerase-2alpha-mediated relaxation of supercoiled pBR3... 28157593

Literature References

PubMed DOI Target Context # Activities
28157593 10.1016/j.ejmech.2017.01.025 Jurkat 4
28157593 10.1016/j.ejmech.2017.01.025 Unchecked 4
28157593 10.1016/j.ejmech.2017.01.025 SF-539 1
28157593 10.1016/j.ejmech.2017.01.025 HCC 2998 1
28157593 10.1016/j.ejmech.2017.01.025 HCT-116 1
28157593 10.1016/j.ejmech.2017.01.025 MDA-MB-468 1
28157593 10.1016/j.ejmech.2017.01.025 HT-29 1
28157593 10.1016/j.ejmech.2017.01.025 KM12 1
28157593 10.1016/j.ejmech.2017.01.025 SW-620 1
28157593 10.1016/j.ejmech.2017.01.025 SF-268 1
28157593 10.1016/j.ejmech.2017.01.025 SF-295 1
28157593 10.1016/j.ejmech.2017.01.025 SK-MEL-5 1
28157593 10.1016/j.ejmech.2017.01.025 SNB-19 1
28157593 10.1016/j.ejmech.2017.01.025 SNB-75 1
28157593 10.1016/j.ejmech.2017.01.025 U-251 1
28157593 10.1016/j.ejmech.2017.01.025 LOX IMVI 1
28157593 10.1016/j.ejmech.2017.01.025 Malme-3M 1
28157593 10.1016/j.ejmech.2017.01.025 M14 1
28157593 10.1016/j.ejmech.2017.01.025 MDA-MB-435 1
28157593 10.1016/j.ejmech.2017.01.025 SK-MEL-2 1

Data from ChEMBL 36 via Core Engine