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Compound Detail

CHEMBL4468140

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N#Cc1ccc(NC(=O)c2cc(-c3ccccc3)ccc2O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4468140
Phase Preclinical
Structure Type MOL
InChI Key SQHYYLBACFQDMW-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

314.3
MW (Da)
4.18
ALogP
3
HBA
2
HBD
73.1
PSA (Ų)
0.76
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H14N2O2
MW 314.34
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -1.18

Activity Summary

IC50 2 meas. best 5.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
KG-1
CHEMBL612264
 IC50 5.89 5.89 1300.0 1
HL-60
CHEMBL383
 IC50 5.87 5.87 1350.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
KG-1 IC50 = 1300.0 nM 5.89 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 31253529
HL-60 IC50 = 1350.0 nM 5.87 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529

Literature References

PubMed DOI Target Context # Activities
31253529 10.1016/j.bmcl.2019.06.023 HL-60 1
31253529 10.1016/j.bmcl.2019.06.023 KG-1 1

Data from ChEMBL 36 via Core Engine