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Compound Detail

CHEMBL224724

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O=C1C(Cl)=C(Nc2cccc(O)c2)C(=O)c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224724
Phase Preclinical
Structure Type MOL
InChI Key UQTWBBWLPDUQEO-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

300.7
MW (Da)
2.73
ALogP
5
HBA
2
HBD
79.3
PSA (Ų)
0.89
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 C15H9ClN2O3
MW 300.70
Aromatic Rings 2
Heavy Atoms 21
NP-Likeness -0.22

Activity Summary

IC50 5 meas. best 6.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 6.46 6.46 350.0 1
HL-60
CHEMBL383
 IC50 6.08 6.08 840.0 1
A549
CHEMBL392
 IC50 5.79 5.79 1620.0 1
Col2
CHEMBL614462
 IC50 5.74 5.74 1830.0 1
HT-1080
CHEMBL614580
 IC50 5.15 5.15 7010.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 350.0 nM 6.46 Cytotoxicity against human SNU638 cells after 3 days by SRB assay 17035025
HL-60 IC50 = 840.0 nM 6.08 Cytotoxicity against human HL60 cells after 3 days by SRB assay 17035025
A549 IC50 = 1620.0 nM 5.79 Cytotoxicity against human A549 cells after 3 days by SRB assay 17035025
Col2 IC50 = 1830.0 nM 5.74 Cytotoxicity against human Col2 cells after 3 days by SRB assay 17035025
HT-1080 IC50 = 7010.0 nM 5.15 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