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Compound Detail

CHEMBL1090672

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COc1ccccc1/C=C/c1nc2ccccc2c(=O)[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1090672
Phase Preclinical
Structure Type MOL
InChI Key MHPRNHAIPCKPIR-ZHACJKMWSA-N
11
Targets
13
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

First in Class Prodrug

Extended Properties

Molecular Formula C17H14N2O2
MW 278.31
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.67

Activity Summary

IC50 13 meas. best 6.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
 IC50 6.34 6.34 456.0 1
Tyrosine-protein kinase ABL1
CHEMBL1862
 IC50 6.32 6.32 478.0 1
Proto-oncogene tyrosine-protein kinase Src
CHEMBL267
 IC50 6.2 6.2 626.0 1
Tyrosine-protein kinase CSK
CHEMBL2634
 IC50 6.15 6.15 704.0 1
Protein-tyrosine kinase 6
CHEMBL4601
 IC50 6.03 6.03 933.0 1
ADMET
CHEMBL612558
 IC50 5.93 5.93 1170.0 1
Tyrosine-protein kinase Lyn
CHEMBL3905
 IC50 5.9 5.9 1255.0 1
Tyrosine-protein kinase Lck
CHEMBL258
 IC50 5.87 5.87 1360.0 1
HCT-116
CHEMBL394
 IC50 5.84 5.75 1460.0 3
SK-N-MC
CHEMBL614163
 IC50 5.54 5.54 2880.0 1
MCF7
CHEMBL387
 IC50 5.35 5.35 4450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK IC50 = 456.0 nM 6.34 Inhibition of BTK (unknown origin) preincubated for 10 mins followed by substrat... 30562697
Tyrosine-protein kinase ABL1 IC50 = 478.0 nM 6.32 Inhibition of ABL1 (unknown origin) preincubated for 10 mins followed by substra... 30562697
Proto-oncogene tyrosine-protein kinase Src IC50 = 626.0 nM 6.2 Inhibition of SRC (unknown origin) preincubated for 10 mins followed by substrat... 30562697
Tyrosine-protein kinase CSK IC50 = 704.0 nM 6.15 Inhibition of CSK (unknown origin) preincubated for 10 mins followed by substrat... 30562697
Protein-tyrosine kinase 6 IC50 = 933.0 nM 6.03 Inhibition of BRK (unknown origin) preincubated for 10 mins followed by substrat... 30562697
ADMET IC50 = 1170.0 nM 5.93 Cytotoxicity against mouse NIH/3T3 cells assessed as viable cells after 72 hrs b... 20303768
Tyrosine-protein kinase Lyn IC50 = 1255.0 nM 5.9 Inhibition of Lyn B (unknown origin) preincubated for 10 mins followed by substr... 30562697
Tyrosine-protein kinase Lck IC50 = 1360.0 nM 5.87 Inhibition of LCK (unknown origin) preincubated for 10 mins followed by substrat... 30562697
HCT-116 IC50 = 1460.0 nM 5.84 Antiproliferative activity against p53-/- human HCT116 cells after 72 hrs by Cel... 30562697
HCT-116 IC50 = 1580.0 nM 5.8 Cytotoxicity against human HCT116 cells after 24 to 96 hrs by MTS assay 20303768
HCT-116 IC50 = 2470.0 nM 5.61 Antiproliferative activity against p53+/+ human HCT116 cells after 72 hrs by Cel... 30562697
SK-N-MC IC50 = 2880.0 nM 5.54 Cytotoxicity against human SK-N-MC cells after 72 hrs by MTT assay 20303768
MCF7 IC50 = 4450.0 nM 5.35 Antiproliferative activity against human MCF7 cells after 72 hrs by CellTiter 96... 30562697

Literature References

PubMed DOI Target Context # Activities
38784470 10.1039/d3md00600j MIA PaCa-2 10
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase Lyn 2
38784470 10.1039/d3md00600j NCI-H460 2
38784470 10.1039/d3md00600j A2780 2
38784470 10.1039/d3md00600j MCF7 2
38784470 10.1039/d3md00600j U-87 MG 2
38784470 10.1039/d3md00600j HT-29 2
38784470 10.1039/d3md00600j A-431 2
38784470 10.1039/d3md00600j DU-145 2
30562697 10.1016/j.ejmech.2018.12.012 HCT-116 2
30562697 10.1016/j.ejmech.2018.12.012 Proto-oncogene tyrosine-protein kinase Src 2
38784470 10.1039/d3md00600j Unchecked 2
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase Lck 2
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase Fyn 2
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase CSK 2
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase BTK 2
30562697 10.1016/j.ejmech.2018.12.012 Protein-tyrosine kinase 6 2
30562697 10.1016/j.ejmech.2018.12.012 Tyrosine-protein kinase ABL1 2
38784470 10.1039/d3md00600j MCF-10A 2
38784470 10.1039/d3md00600j BE(2)-C 2

Data from ChEMBL 36 via Core Engine