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Compound Detail

CHEMBL4285673

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CC(=O)/C=C/c1cnc(C)c2c1COC1(CCCC1)O2
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4285673
Phase Preclinical
Structure Type MOL
InChI Key YEBVQZSBRXQAQC-AATRIKPKSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

273.3
MW (Da)
3.17
ALogP
4
HBA
0
HBD
48.4
PSA (Ų)
0.78
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 C16H19NO3
MW 273.33
Aromatic Rings 1
Heavy Atoms 20
NP-Likeness 0.69

Activity Summary

IC50 2 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.14 5.14 7200.0 1
HEK293
CHEMBL614818
 IC50 4.77 4.77 17000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 7200.0 nM 5.14 Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay 30429098
HEK293 IC50 = 17000.0 nM 4.77 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