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Compound Detail

CHEMBL3718600

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O=C(/C=C/c1ccc2ccccc2n1)c1cccnc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3718600
Phase Preclinical
Structure Type MOL
InChI Key ICATWAFCVSJZPS-MDZDMXLPSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
3.53
ALogP
3
HBA
0
HBD
42.9
PSA (Ų)
0.53
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 C17H12N2O
MW 260.30
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.82

Activity Summary

IC50 2 meas. best 5.6

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Jurkat
CHEMBL397
 IC50 5.6 5.6 2500.0 1
A549
CHEMBL392
 IC50 4.68 4.68 21100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Jurkat IC50 = 2500.0 nM 5.6 Inhibition of cell proliferation of human Jurkat cells incubated for 72 hrs by A... -
A549 IC50 = 21100.0 nM 4.68 Cytotoxicity against human A549 cells 33766773

Literature References

PubMed DOI Target Context # Activities
33766773 10.1016/j.bmcl.2021.127980 Escherichia coli 6
33766773 10.1016/j.bmcl.2021.127980 Staphylococcus epidermidis 3
33766773 10.1016/j.bmcl.2021.127980 Enterobacter cloacae 3
33766773 10.1016/j.bmcl.2021.127980 Staphylococcus aureus 2
33766773 10.1016/j.bmcl.2021.127980 Enterococcus faecalis 2
33766773 10.1016/j.bmcl.2021.127980 Acinetobacter baumannii 1
33766773 10.1016/j.bmcl.2021.127980 A549 1

Data from ChEMBL 36 via Core Engine