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Compound Detail

CHEMBL451952

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c1ccc(-c2cccc(-c3ccco3)n2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL451952
Phase Preclinical
Structure Type MOL
InChI Key JDXSFYNYFJQWEM-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

222.2
MW (Da)
3.40
ALogP
3
HBA
0
HBD
38.9
PSA (Ų)
0.67
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 C14H10N2O
MW 222.25
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -1.43

Activity Summary

IC50 2 meas. best 4.27

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.27 4.27 53850.0 1
HCT-15
CHEMBL612263
 IC50 4.08 4.08 84020.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 53850.0 nM 4.27 Cytotoxicity against human A549 cells after 48 hrs 17673337
HCT-15 IC50 = 84020.0 nM 4.08 Cytotoxicity against human HCT15 cells after 48 hrs 17673337

Literature References

PubMed DOI Target Context # Activities
17673337 10.1016/j.ejmech.2007.05.002 A549 1
17673337 10.1016/j.ejmech.2007.05.002 SK-OV-3 1
17673337 10.1016/j.ejmech.2007.05.002 SK-MEL-2 1
17673337 10.1016/j.ejmech.2007.05.002 HCT-15 1

Data from ChEMBL 36 via Core Engine