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Compound Detail

CHEMBL4559684

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CCOC(=O)c1ccc2[nH]c(-c3cccc(O)c3)cc(=O)c2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4559684
Phase Preclinical
Structure Type MOL
InChI Key YSUJPYKZNRRJRD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

309.3
MW (Da)
3.08
ALogP
4
HBA
2
HBD
79.4
PSA (Ų)
0.73
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 C18H15NO4
MW 309.32
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.06

Activity Summary

IC50 1 meas. best 5.71

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
NCI-H1975
CHEMBL614348
 IC50 5.71 5.71 1950.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
NCI-H1975 IC50 = 1950.0 nM 5.71 Antiproliferative activity against human NCI-H1975 cells assessed as reduction i... 31419740

Literature References

PubMed DOI Target Context # Activities
31419740 10.1016/j.ejmech.2019.111584 NCI-H1975 1

Data from ChEMBL 36 via Core Engine