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Compound Detail

CHEMBL86905

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O=Cc1coc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL86905
Phase Preclinical
Structure Type MOL
InChI Key FSMYWBQIMDSGQP-UHFFFAOYSA-N
7
Targets
9
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

174.2
MW (Da)
1.61
ALogP
3
HBA
0
HBD
47.3
PSA (Ų)
0.62
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H6O3
MW 174.15
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness 0.18

Activity Summary

IC50 6 meas. best 4.72
Ki 3 meas. best 6.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL1667695
 Ki 6.24 5.18 580.0 2
Unchecked
CHEMBL612545
 Ki 6.24 6.24 580.0 1
Thymidine phosphorylase
CHEMBL3726
 IC50 4.72 4.72 19000.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.67 4.67 21360.0 1
Amine oxidase [flavin-containing] B
CHEMBL2039
 IC50 4.63 4.63 23500.0 1
Amine oxidase [flavin-containing] A
CHEMBL1951
 IC50 4.54 4.54 28900.0 1
Tyrosine-protein phosphatase non-receptor type 1
CHEMBL335
 IC50 4.14 4.14 73000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 Ki = 580.0 nM 6.24 Time-dependent inhibition of wild type Klebsiella pneumoniae 6xHis-tagged metall... 27184103
Unchecked Ki = 580.0 nM 6.24 Binding affinity to NDM-1 (unknown origin) assessed as inhibition constant 34391033
Thymidine phosphorylase IC50 = 19000.0 nM 4.72 Inhibition of Escherichia coli thymidine phosphorylase 19329330
NON-PROTEIN TARGET IC50 = 21360.0 nM 4.67 Antioxidant activity assessed as xanthin/xanthin oxidase superoxide scavengeing ... 20576329
Amine oxidase [flavin-containing] B IC50 = 23500.0 nM 4.63 Inhibition of recombinant human MAO-B assessed as inhibition of kynuramine to 4-... 22850212
Amine oxidase [flavin-containing] A IC50 = 28900.0 nM 4.54 Inhibition of recombinant human MAO-A assessed as inhibition of kynuramine to 4-... 22850212
Tyrosine-protein phosphatase non-receptor type 1 IC50 = 73000.0 nM 4.14 Inhibition of human Protein-tyrosine phosphatase 1B 12852966
Metallo-beta-lactamase type 2 Ki = 76000.0 nM 4.12 Time-dependent inhibition of wild type Klebsiella pneumoniae 6xHis-tagged metall... 27184103

Literature References

PubMed DOI Target Context # Activities
27184103 10.1016/j.bmc.2016.04.064 Metallo-beta-lactamase type 2 10
20576329 10.1016/j.ejmech.2010.05.065 NON-PROTEIN TARGET 4
27184103 10.1016/j.bmc.2016.04.064 Unchecked 3
12852966 10.1016/s0960-894x(03)00479-7 Tyrosine-protein phosphatase non-receptor type 1 1
19329330 10.1016/j.bmc.2009.03.020 Thymidine phosphorylase 1
22850212 10.1016/j.bmcl.2012.07.025 Amine oxidase [flavin-containing] B 1
22850212 10.1016/j.bmcl.2012.07.025 Amine oxidase [flavin-containing] A 1
22850212 10.1016/j.bmcl.2012.07.025 Unchecked 1
34391033 10.1016/j.ejmech.2021.113747 Unchecked 1

Data from ChEMBL 36 via Core Engine