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Compound Detail

CHEMBL5194973

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COc1ccc2c(c1)C(=O)c1nccc3cccc-2c13
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194973
Phase Preclinical
Structure Type MOL
InChI Key HUCSSCBNKJDNHZ-UHFFFAOYSA-N
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

261.3
MW (Da)
3.45
ALogP
3
HBA
0
HBD
39.2
PSA (Ų)
0.53
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11NO2
MW 261.28
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness 0.36

Activity Summary

IC50 5 meas. best 5.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 IC50 5.14 5.14 7300.0 1
MGC-803
CHEMBL3706566
 IC50 4.83 4.83 14800.0 1
SK-OV-3
CHEMBL614925
 IC50 4.71 4.71 19400.0 1
T-24
CHEMBL614774
 IC50 4.69 4.69 20400.0 1
WI-38
CHEMBL614391
 IC50 4.54 4.54 28700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 IC50 = 7300.0 nM 5.14 Antiproliferative activity against human HepG2 cells assessed as cell growth inh... 35092899
MGC-803 IC50 = 14800.0 nM 4.83 Antiproliferative activity against human MGC-803 cells assessed as cell growth i... 35092899
SK-OV-3 IC50 = 19400.0 nM 4.71 Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... 35092899
T-24 IC50 = 20400.0 nM 4.69 Antiproliferative activity against human T24 cells assessed as cell growth inhib... 35092899
WI-38 IC50 = 28700.0 nM 4.54 Antiproliferative activity against human WI-38 cells assessed as cell growth inh... 35092899

Literature References

PubMed DOI Target Context # Activities
35092899 10.1016/j.ejmech.2022.114141 HepG2 1
35092899 10.1016/j.ejmech.2022.114141 MGC-803 1
35092899 10.1016/j.ejmech.2022.114141 T-24 1
35092899 10.1016/j.ejmech.2022.114141 SK-OV-3 1
35092899 10.1016/j.ejmech.2022.114141 WI-38 1

Data from ChEMBL 36 via Core Engine