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Compound Detail

CHEMBL5190933

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O=C(c1ccc2c(c1)OCO2)c1cccc2c3ccccc3n(-c3ncccn3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5190933
Phase Preclinical
Structure Type MOL
InChI Key JNRQJBKOMNNIRT-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

393.4
MW (Da)
4.53
ALogP
6
HBA
0
HBD
66.2
PSA (Ų)
0.42
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H15N3O3
MW 393.40
Aromatic Rings 5
Heavy Atoms 30
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 6.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 6.09 6.09 820.0 1
NRK-52E
CHEMBL4483282
 IC50 5.9 5.9 1250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 820.0 nM 6.09 Cytotoxicity against human A549 cells assessed as cell growth inhibition incubat... 35219149
NRK-52E IC50 = 1250.0 nM 5.9 Antiproliferative activity against rat NRK-52E cells assessed as cell growth inh... 35219149

Literature References

PubMed DOI Target Context # Activities
35219149 10.1016/j.ejmech.2022.114200 A549 48
35219149 10.1016/j.ejmech.2022.114200 NRK-52E 2
35219149 10.1016/j.ejmech.2022.114200 ADMET 1

Data from ChEMBL 36 via Core Engine