Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL224254

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=C1C(Cl)=C(Nc2ccc(OC(F)(F)F)cc2)C(=O)c2cnccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL224254
Phase Preclinical
Structure Type MOL
InChI Key WHGKVPAIVGFKQP-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

368.7
MW (Da)
3.92
ALogP
5
HBA
1
HBD
68.3
PSA (Ų)
0.89
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H8ClF3N2O3
MW 368.70
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.73

Activity Summary

IC50 5 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 6.28 6.28 530.0 1
ADMET
CHEMBL612558
 IC50 6.03 6.03 930.0 1
A549
CHEMBL392
 IC50 5.45 5.45 3530.0 1
HT-1080
CHEMBL614580
 IC50 5.36 5.36 4360.0 1
Col2
CHEMBL614462
 IC50 5.26 5.26 5490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 530.0 nM 6.28 Cytotoxicity against human HL60 cells after 3 days by SRB assay 17035025
ADMET IC50 = 930.0 nM 6.03 Cytotoxicity against human SNU638 cells after 3 days by SRB assay 17035025
A549 IC50 = 3530.0 nM 5.45 Cytotoxicity against human A549 cells after 3 days by SRB assay 17035025
HT-1080 IC50 = 4360.0 nM 5.36 Cytotoxicity against human HT1080 cells after 3 days by SRB assay 17035025
Col2 IC50 = 5490.0 nM 5.26 Cytotoxicity against human Col2 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