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Compound Detail

CHEMBL1092207

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COc1ccc(/C=C/c2nc3ccccc3c(=O)[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1092207
Phase Preclinical
Structure Type MOL
InChI Key LSZNCJFMLYCZKP-DHZHZOJOSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

278.3
MW (Da)
3.10
ALogP
3
HBA
1
HBD
55.0
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.58

Activity Summary

IC50 2 meas. best 4.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.89 4.89 13000.0 1
CAL-27
CHEMBL1075408
 IC50 4.85 4.85 14000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 13000.0 nM 4.89 Cytotoxicity against human normal oral epithelial cell assessed as reduction in ... 36796126
CAL-27 IC50 = 14000.0 nM 4.85 Cytotoxicity against human CAL-27 cells assessed as reduction in cell viability ... 36796126

Literature References

PubMed DOI Target Context # Activities
38784470 10.1039/d3md00600j NCI-H460 2
38784470 10.1039/d3md00600j A2780 2
38784470 10.1039/d3md00600j MIA PaCa-2 2
38784470 10.1039/d3md00600j MCF7 2
38784470 10.1039/d3md00600j U-87 MG 2
38784470 10.1039/d3md00600j Unchecked 2
38784470 10.1039/d3md00600j HT-29 2
38784470 10.1039/d3md00600j MCF-10A 2
38784470 10.1039/d3md00600j BE(2)-C 2
20303768 10.1016/j.bmc.2010.02.025 SK-N-MC 2
30562697 10.1016/j.ejmech.2018.12.012 HCT-116 2
38784470 10.1039/d3md00600j A-431 2
38784470 10.1039/d3md00600j DU-145 2
30562697 10.1016/j.ejmech.2018.12.012 Proto-oncogene tyrosine-protein kinase Src 1
30562697 10.1016/j.ejmech.2018.12.012 A549 1
30562697 10.1016/j.ejmech.2018.12.012 MCF7 1
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase Fyn 1
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase BTK 1
30562697 10.1016/j.ejmech.2018.12.012 Protein-tyrosine kinase 6 1
38784470 10.1039/d3md00600j Tubulin 1

Data from ChEMBL 36 via Core Engine