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Compound Detail

CHEMBL343990

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O=CNN1C(=O)c2c(c3c4ccccc4[nH]c3c3[nH]c4ccccc4c23)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL343990
Phase Preclinical
Structure Type MOL
InChI Key WYNVKLTYKHMBHD-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.21
ALogP
3
HBA
3
HBD
98.1
PSA (Ų)
0.33
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H12N4O3
MW 368.35
Aromatic Rings 5
Heavy Atoms 28
NP-Likeness 0.09

Activity Summary

IC50 2 meas. best 5.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
B16
CHEMBL381
 IC50 5.46 5.46 3500.0 1
P388
CHEMBL389
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
B16 IC50 = 3500.0 nM 5.46 Antiproliferative activity against B16 mouse melanoma cells 8893841
P388 IC50 = 3500.0 nM 5.46 Antiproliferative activity against P388 Murine Leukemia cells 8893841

Literature References

PubMed DOI Target Context # Activities
8893841 10.1021/jm9603779 Protein kinase C alpha type 1
8893841 10.1021/jm9603779 Unchecked 1
8893841 10.1021/jm9603779 B16 1
8893841 10.1021/jm9603779 P388 1
8893841 10.1021/jm9603779 DNA topoisomerase 1 1
8893841 10.1021/jm9603779 DNA topoisomerase 2-beta 1
8893841 10.1021/jm9603779 Bacillus cereus 1

Data from ChEMBL 36 via Core Engine