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Compound Detail

CHEMBL4865719

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O=C(CNc1ccccc1)Nn1c(-c2ccccc2)nc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4865719
Phase Preclinical
Structure Type MOL
InChI Key RNAXBLZCHPHGDK-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

370.4
MW (Da)
3.25
ALogP
5
HBA
2
HBD
76.0
PSA (Ų)
0.57
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O2
MW 370.41
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.30

Activity Summary

IC50 2 meas. best 4.88

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
A549
CHEMBL392
 IC50 4.88 4.88 13300.0 1
MCF7
CHEMBL387
 IC50 4.82 4.82 15250.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
A549 IC50 = 13300.0 nM 4.88 Cytotoxicity against human A549 cells incubated for 2 to 4 hrs by MTT assay 33771586
MCF7 IC50 = 15250.0 nM 4.82 Cytotoxicity against human MCF7 cells incubated for 2 to 4 hrs by MTT assay 33771586

Literature References

PubMed DOI Target Context # Activities
33771586 10.1016/j.bmcl.2021.127987 A549 1
33771586 10.1016/j.bmcl.2021.127987 MCF7 1

Data from ChEMBL 36 via Core Engine