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Compound Detail

CHEMBL203360

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Oc1ccccc1-c1nc2ccccc2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL203360
Phase Preclinical
Structure Type MOL
InChI Key XWXMGTIHBYFTIE-UHFFFAOYSA-N
5
Targets
11
Activities
2
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 -0.57

Activity Summary

EC50 8 meas. best 4.64
IC50 3 meas. best 5.29

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Rattus norvegicus
CHEMBL376
 IC50 5.29 5.29 5150.0 1
MCF7
CHEMBL387
 IC50 4.79 4.79 16030.0 1
U-251
CHEMBL615022
 EC50 4.64 4.64 23000.0 2
Unchecked
CHEMBL612545
 EC50 4.6 4.52 25000.0 4
HeLa
CHEMBL399
 IC50 4.58 4.58 26450.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Rattus norvegicus IC50 = 5150.0 nM 5.29 Spasmolytic activity in Wistar rat ileum 16784847
MCF7 IC50 = 16030.0 nM 4.79 Cytotoxicity against human MCF7 cells after 72 hrs by MTT assay 18692939
U-251 EC50 = 23000.0 nM 4.64 Antiproliferative activity against human U251MG cells after 72 hrs by sulforhoda... 30568753
U-251 EC50 = 23000.0 nM 4.64 Antiproliferative activity against human U-251MG cells assessed as inhibition of... 36206553
Unchecked EC50 = 25000.0 nM 4.6 Antiproliferative activity against human IN1528 cells after 72 hrs by sulforhoda... 30568753
Unchecked EC50 = 25000.0 nM 4.6 Antiproliferative activity against human IN1528 cells assessed as inhibition of ... 36206553
HeLa IC50 = 26450.0 nM 4.58 Cytotoxicity against human HeLa cells after 72 hrs by MTT assay 18692939
Unchecked EC50 = 36000.0 nM 4.44 Antiproliferative activity against human IN1760 cells after 72 hrs by sulforhoda... 30568753
Unchecked EC50 = 36000.0 nM 4.44 Antiproliferative activity against human IN1760 cells assessed as inhibition of ... 36206553

Literature References

PubMed DOI Target Context # Activities
16784847 10.1016/j.bmcl.2006.05.082 Rattus norvegicus 3
16420038 10.1021/jm050476z Methionine aminopeptidase 3
28011425 10.1016/j.ejmech.2016.12.029 Indoleamine 2,3-dioxygenase 1 3
30568753 10.1039/C8MD00436F Unchecked 3
23711920 10.1016/j.bmcl.2013.05.004 NON-PROTEIN TARGET 2
23711920 10.1016/j.bmcl.2013.05.004 Escherichia coli 2
20621724 10.1016/j.bmcl.2010.05.093 Unchecked 2
36206553 10.1021/acs.jmedchem.2c00969 Unchecked 2
18692939 10.1016/j.ejmech.2008.06.018 Unchecked 2
20621724 10.1016/j.bmcl.2010.05.093 Methionine aminopeptidase 1 1
20621724 10.1016/j.bmcl.2010.05.093 Methionine aminopeptidase 2 1
- 10.1007/s00044-012-0178-8 Pseudomonas aeruginosa 1
- 10.1007/s00044-012-0178-8 Salmonella typhi 1
- 10.1007/s00044-012-0178-8 Escherichia coli 1
- 10.1007/s00044-012-0178-8 Bacillus cereus 1
- 10.1007/s00044-012-0178-8 Enterococcus faecalis 1
- 10.1007/s00044-012-0178-8 Staphylococcus aureus 1
18692939 10.1016/j.ejmech.2008.06.018 HeLa 1
23711920 10.1016/j.bmcl.2013.05.004 Bacillus cereus 1
23711920 10.1016/j.bmcl.2013.05.004 Staphylococcus epidermidis 1

Data from ChEMBL 36 via Core Engine