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Compound Detail

CHEMBL4291615

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CC(=O)/C=C/c1nc(C)c(O)c2c1COC(C)(C)OC2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4291615
Phase Preclinical
Structure Type MOL
InChI Key UZINWQZBBLTOPU-AATRIKPKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

277.3
MW (Da)
2.48
ALogP
5
HBA
1
HBD
68.7
PSA (Ų)
0.84
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 C15H19NO4
MW 277.32
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.90

Activity Summary

IC50 2 meas. best 4.57

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 4.57 4.57 27000.0 1
HEK293
CHEMBL614818
 IC50 4.42 4.42 38000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 27000.0 nM 4.57 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30429098
HEK293 IC50 = 38000.0 nM 4.42 Antiproliferative activity against human HEK293 cells after 72 hrs by MTT assay 30429098

Literature References

PubMed DOI Target Context # Activities
30429098 10.1016/j.bmc.2018.10.031 HEK293 1
30429098 10.1016/j.bmc.2018.10.031 MCF7 1

Data from ChEMBL 36 via Core Engine