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Compound Detail

CHEMBL270356

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COc1ccc(C=C2C(=O)NC(=O)NC2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270356
Phase Preclinical
Structure Type MOL
InChI Key IWKTUKNFSHWMNP-UHFFFAOYSA-N
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

246.2
MW (Da)
0.44
ALogP
4
HBA
2
HBD
84.5
PSA (Ų)
0.59
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H10N2O4
MW 246.22
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness -0.44

Activity Summary

Ki 2 meas. best 5.7
IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Methionine aminopeptidase 1
CHEMBL2474
 Ki 5.7 5.7 2000.0 1
Unchecked
CHEMBL612545
 Ki 4.6 4.6 25000.0 1
Tyrosinase
CHEMBL3318
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Methionine aminopeptidase 1 Ki = 2000.0 nM 5.7 Inhibition of human methionine aminopeptidase 1 18343108
Unchecked Ki = 25000.0 nM 4.6 Inhibition of Escherichia coli methionine aminopeptidase 1 18343108
Tyrosinase IC50 = 100000.0 nM 4.0 Inhibition of mushroom tyrosinase diphenolase activity using L-DOPA as substrate... 24857777

Literature References

PubMed DOI Target Context # Activities
29223098 10.1016/j.ejmech.2017.11.070 No relevant target 2
29223098 10.1016/j.ejmech.2017.11.070 Escherichia coli 1
38170998 10.1021/acs.jmedchem.3c01615 Staphylococcus aureus 1
38170998 10.1021/acs.jmedchem.3c01615 Sortase A 1
29223098 10.1016/j.ejmech.2017.11.070 Xanthine dehydrogenase/oxidase 1
29223098 10.1016/j.ejmech.2017.11.070 MCF7 1
29223098 10.1016/j.ejmech.2017.11.070 NHDF 1
29223098 10.1016/j.ejmech.2017.11.070 Bacillus cereus 1
29223098 10.1016/j.ejmech.2017.11.070 Staphylococcus aureus 1
18343108 10.1016/j.bmcl.2008.02.066 Unchecked 1
29223098 10.1016/j.ejmech.2017.11.070 Klebsiella pneumoniae 1
29223098 10.1016/j.ejmech.2017.11.070 Pseudomonas aeruginosa 1
29223098 10.1016/j.ejmech.2017.11.070 Salmonella typhimurium 1
29223098 10.1016/j.ejmech.2017.11.070 Acinetobacter baumannii 1
24857777 10.1016/j.bmc.2014.04.060 Tyrosinase 1
19904929 10.1021/jm901183d RAW264.7 1
18343108 10.1016/j.bmcl.2008.02.066 Methionine aminopeptidase 1 1

Data from ChEMBL 36 via Core Engine