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Compound Detail

CHEMBL5572319

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O=C1c2cc(F)c(F)cc2-n2c1nc1ccccc1c2=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5572319
Phase Preclinical
Structure Type MOL
InChI Key BSFUPVZAKICWRZ-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

284.2
MW (Da)
2.21
ALogP
4
HBA
0
HBD
52.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H6F2N2O2
MW 284.22
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.36

Activity Summary

IC50 4 meas. best 5.67

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 5.67 5.67 2150.0 1
K562
CHEMBL385
 IC50 5.48 5.48 3310.0 1
HepG2
CHEMBL395
 IC50 5.01 5.01 9840.0 1
PC-3
CHEMBL390
 IC50 4.98 4.98 10440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 2150.0 nM 5.67 Antiproliferative activity against human A549 cells incubated by 48 hrs by MTT a... 38665827
K562 IC50 = 3310.0 nM 5.48 Antiproliferative activity against human K562 cells incubated by 48 hrs by MTT a... 38665827
HepG2 IC50 = 9840.0 nM 5.01 Antiproliferative activity against human HepG2 cells incubated by 48 hrs by MTT ... 38665827
PC-3 IC50 = 10440.0 nM 4.98 Antiproliferative activity against human PC-3 cells incubated by 48 hrs by MTT a... 38665827

Literature References

PubMed DOI Target Context # Activities
38665827 10.1039/d3md00698k A549 1
38665827 10.1039/d3md00698k K562 1
38665827 10.1039/d3md00698k HepG2 1
38665827 10.1039/d3md00698k PC-3 1

Data from ChEMBL 36 via Core Engine