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Compound Detail

CHEMBL377740

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Oc1ccc(-c2nc3ccccc3[nH]2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL377740
Phase Preclinical
Structure Type MOL
InChI Key REOGMBVECOGANJ-UHFFFAOYSA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

210.2
MW (Da)
2.94
ALogP
2
HBA
2
HBD
48.9
PSA (Ų)
0.65
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H10N2O
MW 210.24
Aromatic Rings 3
Heavy Atoms 16
NP-Likeness -0.62

Activity Summary

IC50 3 meas. best 5.34

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cholinesterase
CHEMBL5763
 IC50 5.34 5.34 4590.0 1
Rattus norvegicus
CHEMBL376
 IC50 5.28 5.28 5250.0 1
Acetylcholinesterase
CHEMBL4078
 IC50 4.76 4.76 17330.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cholinesterase IC50 = 4590.0 nM 5.34 Inhibition of horse serum BChE using acetylthiocholine iodide as substrate prein... 23891231
Rattus norvegicus IC50 = 5250.0 nM 5.28 Spasmolytic activity in Wistar rat ileum 16784847
Acetylcholinesterase IC50 = 17330.0 nM 4.76 Inhibition of electric eel AChE using acetylthiocholine iodide as substrate prei... 23891231

Literature References

PubMed DOI Target Context # Activities
28513176 10.1021/acs.jmedchem.7b00191 Staphylococcus aureus 4
16784847 10.1016/j.bmcl.2006.05.082 Rattus norvegicus 3
23711920 10.1016/j.bmcl.2013.05.004 NON-PROTEIN TARGET 2
23891231 10.1016/j.bmc.2013.06.065 Acetylcholinesterase 2
28513176 10.1021/acs.jmedchem.7b00191 Unchecked 2
23711920 10.1016/j.bmcl.2013.05.004 Escherichia coli 2
23711920 10.1016/j.bmcl.2013.05.004 Staphylococcus aureus 2
28513176 10.1021/acs.jmedchem.7b00191 Escherichia coli 2
- 10.1007/s00044-012-0178-8 Bacillus cereus 1
23711920 10.1016/j.bmcl.2013.05.004 Staphylococcus epidermidis 1
23711920 10.1016/j.bmcl.2013.05.004 Bacillus cereus 1
- 10.1007/s00044-012-0178-8 Staphylococcus aureus 1
- 10.1007/s00044-012-0178-8 Enterococcus faecalis 1
- 10.1007/s00044-012-0178-8 Escherichia coli 1
- 10.1007/s00044-012-0178-8 Salmonella typhi 1
- 10.1007/s00044-012-0178-8 Pseudomonas aeruginosa 1
18657885 10.1016/j.ejmech.2008.06.009 Aspergillus niger 1
18657885 10.1016/j.ejmech.2008.06.009 Candida albicans 1
30097361 10.1016/j.bmc.2018.07.049 No relevant target 1
18657885 10.1016/j.ejmech.2008.06.009 Bacillus subtilis 1

Data from ChEMBL 36 via Core Engine