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Compound Detail

CHEMBL4471704

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CC(=O)Oc1cc2ccccc2cc1C(=O)Nc1ccc(C#N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4471704
Phase Preclinical
Structure Type MOL
InChI Key LDYZMEJZJCDGLI-UHFFFAOYSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

330.3
MW (Da)
3.89
ALogP
4
HBA
1
HBD
79.2
PSA (Ų)
0.58
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 C20H14N2O3
MW 330.34
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.06

Activity Summary

IC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HL-60
CHEMBL383
 IC50 5.77 5.77 1690.0 1
KG-1
CHEMBL612264
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HL-60 IC50 = 1690.0 nM 5.77 Cytotoxicity against human HL60 cells incubated for 3 days by CellTiter-Glo lumi... 31253529
KG-1 IC50 = 1700.0 nM 5.77 Cytotoxicity against human KG1 cells incubated for 3 days by CellTiter-Glo lumin... 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