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Compound Detail

CHEMBL4799550

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CCCCc1ccc(C(=O)/C=C/c2ccco2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4799550
Phase Preclinical
Structure Type MOL
InChI Key DBSVGRDPWNJUBN-VAWYXSNFSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

254.3
MW (Da)
4.52
ALogP
2
HBA
0
HBD
30.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H18O2
MW 254.33
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -0.48

Activity Summary

EC50 3 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
U-251
CHEMBL615022
 EC50 5.19 5.19 6400.0 1
C6
CHEMBL614657
 EC50 5.08 5.08 8400.0 1
U-87 MG
CHEMBL614247
 EC50 4.91 4.91 12300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
U-251 EC50 = 6400.0 nM 5.19 Antiproliferative activity against human U251MG cells assessed as cell growth in... 31978780
C6 EC50 = 8400.0 nM 5.08 Antiproliferative activity against rat C6 cells assessed as cell growth inhibiti... 31978780
U-87 MG EC50 = 12300.0 nM 4.91 Antiproliferative activity against human U87MG cells assessed as cell growth inh... 31978780

Literature References

PubMed DOI Target Context # Activities
31978780 10.1016/j.ejmech.2019.111981 Unchecked 4
31978780 10.1016/j.ejmech.2019.111981 Astrocyte 1
31978780 10.1016/j.ejmech.2019.111981 U-87 MG 1
31978780 10.1016/j.ejmech.2019.111981 U-251 1
31978780 10.1016/j.ejmech.2019.111981 C6 1

Data from ChEMBL 36 via Core Engine