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Compound Detail

CHEMBL3884054

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Cc1cc2c(=O)n(CCN(C)C)c3ccccc3c2nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3884054
Phase Preclinical
Structure Type MOL
InChI Key OSPFLUIYRSHROV-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

282.4
MW (Da)
1.81
ALogP
5
HBA
0
HBD
51.0
PSA (Ų)
0.69
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H18N4O
MW 282.35
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.22

Activity Summary

IC50 1 meas. best 4.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.39 4.39 40880.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NON-PROTEIN TARGET IC50 = 40880.0 nM 4.39 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 27521587

Literature References

PubMed DOI Target Context # Activities
27521587 10.1016/j.ejmech.2016.07.063 Unchecked 6
27521587 10.1016/j.ejmech.2016.07.063 NON-PROTEIN TARGET 2
27521587 10.1016/j.ejmech.2016.07.063 DNA topoisomerase 2-alpha 1

Data from ChEMBL 36 via Core Engine