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Compound Detail

CHEMBL224767

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CC(C)c1ccc2nc3c(nc2c1)C(=O)c1ccncc1C3=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224767
Phase Preclinical
Structure Type MOL
InChI Key KWVPCUSAWJOPEE-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

303.3
MW (Da)
2.92
ALogP
5
HBA
0
HBD
72.8
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H13N3O2
MW 303.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.24

Activity Summary

IC50 5 meas. best 6.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.92 6.92 120.0 1
A549
CHEMBL392
 IC50 6.89 6.89 130.0 1
HL-60
CHEMBL383
 IC50 6.43 6.43 370.0 1
Col2
CHEMBL614462
 IC50 6.26 6.26 550.0 1
HT-1080
CHEMBL614580
 IC50 6.26 6.26 550.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 120.0 nM 6.92 Cytotoxicity against human SNU638 cells after 3 days by SRB assay 17035025
A549 IC50 = 130.0 nM 6.89 Cytotoxicity against human A549 cells after 3 days by SRB assay 17035025
HL-60 IC50 = 370.0 nM 6.43 Cytotoxicity against human HL60 cells after 3 days by SRB assay 17035025
Col2 IC50 = 550.0 nM 6.26 Cytotoxicity against human Col2 cells after 3 days by SRB assay 17035025
HT-1080 IC50 = 550.0 nM 6.26 Cytotoxicity against human HT1080 cells after 3 days by SRB assay 17035025

Literature References

PubMed DOI Target Context # Activities
17035025 10.1016/j.bmc.2006.09.040 ADMET 2
17035025 10.1016/j.bmc.2006.09.040 No relevant target 2
17035025 10.1016/j.bmc.2006.09.040 A549 1
17035025 10.1016/j.bmc.2006.09.040 Col2 1
17035025 10.1016/j.bmc.2006.09.040 HT-1080 1
17035025 10.1016/j.bmc.2006.09.040 HL-60 1
17035025 10.1016/j.bmc.2006.09.040 Caco-2 1
17035025 10.1016/j.bmc.2006.09.040 Unchecked 1

Data from ChEMBL 36 via Core Engine