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Compound Detail

CHEMBL62789

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CN(C)CCNC(=O)c1cccc2nc3c(nc12)-c1ccccc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL62789
Phase Preclinical
Structure Type MOL
InChI Key QBFJJQWOTWRKPL-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

346.4
MW (Da)
2.13
ALogP
5
HBA
1
HBD
75.2
PSA (Ų)
0.61
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H18N4O2
MW 346.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -0.72

Activity Summary

IC50 8 meas. best 6.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.16 5.5533 700.0 6
MDA-MB-231
CHEMBL400
 IC50 5.14 5.14 7290.0 1
MRC5
CHEMBL614181
 IC50 5.05 5.05 8980.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 700.0 nM 6.16 Inhibitory concentration to reduce cell number to 50% of Murine P388 leukemia ce... 9207945
NON-PROTEIN TARGET IC50 = 880.0 nM 6.06 Inhibitory concentration against Murine Lewis lung carcinoma (LLC) cell prolifer... 9207945
NON-PROTEIN TARGET IC50 = 1100.0 nM 5.96 Inhibitory concentration against Human Jurkat leukemia (JLC) cell proliferation 9207945
MDA-MB-231 IC50 = 7290.0 nM 5.14 Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by XTT as... 26686931
NON-PROTEIN TARGET IC50 = 7640.0 nM 5.12 Antiproliferative activity against human HuH7 cells after 72 hrs by XTT assay 26686931
NON-PROTEIN TARGET IC50 = 8750.0 nM 5.06 Antiproliferative activity against human H1299 cells after 72 hrs by XTT assay 26686931
MRC5 IC50 = 8980.0 nM 5.05 Antiproliferative activity against human MRC5 cells after 72 hrs by XTT assay 26686931
NON-PROTEIN TARGET IC50 = 10970.0 nM 4.96 Antiproliferative activity against human PC3 cells after 72 hrs by XTT assay 26686931

Literature References

PubMed DOI Target Context # Activities
9207945 10.1021/jm970044r NON-PROTEIN TARGET 3
26686931 10.1016/j.ejmech.2015.11.031 NON-PROTEIN TARGET 3
26686931 10.1016/j.ejmech.2015.11.031 MRC5 3
9207945 10.1021/jm970044r Unchecked 2
26686931 10.1016/j.ejmech.2015.11.031 Unchecked 2
26686931 10.1016/j.ejmech.2015.11.031 DNA topoisomerase 1 2
26686931 10.1016/j.ejmech.2015.11.031 DNA topoisomerase 2-alpha 2
26686931 10.1016/j.ejmech.2015.11.031 MDA-MB-231 1
26686931 10.1016/j.ejmech.2015.11.031 Huh-7 1

Data from ChEMBL 36 via Core Engine