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Compound Detail

CHEMBL1368601

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O=C(O)c1ccc2cccc(O)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1368601
Phase Preclinical
Structure Type MOL
InChI Key UHBIKXOBLZWFKM-UHFFFAOYSA-N
3
Targets
10
Activities
2
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

189.2
MW (Da)
1.64
ALogP
3
HBA
2
HBD
70.4
PSA (Ų)
0.71
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 C10H7NO3
MW 189.17
Aromatic Rings 2
Heavy Atoms 14
NP-Likeness -0.22

Activity Summary

IC50 9 meas. best 6.21
Kd 1 meas. best 5.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.21 5.266 610.0 5
Fructose-bisphosphate aldolase
CHEMBL1287620
 Kd 5.16 5.16 6940.0 1
Metallo-beta-lactamase type 2
CHEMBL5465386
 IC50 5.04 5.04 9100.0 1
Fructose-bisphosphate aldolase
CHEMBL1287620
 IC50 4.85 4.81 14000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 610.0 nM 6.21 Inhibition of VIM-2 (unknown origin) incubated for 15 mins by absorbance based m... 37585683
Fructose-bisphosphate aldolase Kd = 6940.0 nM 5.16 Enzymatic Assay: Enzymatic activity is measured by contacting the enzyme with a ... -
Unchecked IC50 = 7380.0 nM 5.13 Inhibition of GIM1 (unknown origin) incubated for 15 mins by absorbance based mi... 37585683
Metallo-beta-lactamase type 2 IC50 = 9100.0 nM 5.04 Inhibition of C-terminal 6His-tagged full length NDM-1 (unknown origin) expresse... 37585683
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of Mycobacterium tuberculosis Fructose 1,6-bisphosphate aldolase clas... -
Unchecked IC50 = 10000.0 nM 5.0 Inhibition of Mycobacterium tuberculosis FBA 34779640
Unchecked IC50 = 10320.0 nM 4.99 Inhibition of IMP-1 (unknown origin) expressed in Escherichia coli BL21-DE3 incu... 37585683
Fructose-bisphosphate aldolase IC50 = 14000.0 nM 4.85 Enzymatic Assay: Enzymatic activity is measured by contacting the enzyme with a ... -
Fructose-bisphosphate aldolase IC50 = 17000.0 nM 4.77 Enzymatic Assay: Enzymatic activity is measured by contacting the enzyme with a ... -

Literature References

PubMed DOI Target Context # Activities
34865870 10.1016/j.ejmech.2021.113975 Unchecked 9
37585683 10.1021/acs.jmedchem.3c00171 Unchecked 3
34779640 10.1021/acs.jmedchem.1c01318 Unchecked 2
- 10.1039/C4MD00284A Unchecked 1
37585683 10.1021/acs.jmedchem.3c00171 Carbonic anhydrase 2 1
37585683 10.1021/acs.jmedchem.3c00171 Metallo-beta-lactamase type 2 1
36105338 10.1021/acsmedchemlett.2c00256 Glutaminyl-peptide cyclotransferase 1
34046606 10.1039/d0md00320d No relevant target 1
28809565 10.1021/acs.jmedchem.7b00407 Metallo-beta-lactamase type 2 1
28809565 10.1021/acs.jmedchem.7b00407 Beta-lactamase VIM-2 1
28809565 10.1021/acs.jmedchem.7b00407 Unchecked 1
21189019 10.1021/jm101266s Interstitial collagenase 1
- 10.6019/CHEMBL3301361 No relevant target 1
21189019 10.1021/jm101266s Lethal factor 1
21189019 10.1021/jm101266s Stromelysin-1 1
21189019 10.1021/jm101266s Matrix metalloproteinase-9 1
21189019 10.1021/jm101266s 72 kDa type IV collagenase 1
21189019 10.1021/jm101266s Tyrosinase 1
21189019 10.1021/jm101266s Polyunsaturated fatty acid 5-lipoxygenase 1
21189019 10.1021/jm101266s Neutrophil collagenase 1

Data from ChEMBL 36 via Core Engine