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Compound Detail

CHEMBL3278535

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N#Cc1coc2ccccc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3278535
Phase Preclinical
Structure Type MOL
InChI Key SFWNPLLGXKJESA-UHFFFAOYSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

171.2
MW (Da)
1.66
ALogP
3
HBA
0
HBD
54.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
0
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C10H5NO2
MW 171.15
Aromatic Rings 2
Heavy Atoms 13
NP-Likeness -0.35

Activity Summary

IC50 3 meas. best 3.32
Kd 3 meas. best 3.74
Ki 2 meas. best 3.73

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Metallo-beta-lactamase type 2
CHEMBL1667695
 Kd 3.74 3.74 181000.0 2
Metallo-beta-lactamase type 2
CHEMBL1667695
 Ki 3.73 3.73 186000.0 2
Metallo-beta-lactamase type 2
CHEMBL1667695
 IC50 3.32 3.32 478630.1 2
Beta-lactamase VIM-2
CHEMBL5798
 Kd 3.0 3.0 999000.0 1
Beta-lactamase VIM-2
CHEMBL5798
 IC50 2.85 2.85 1427000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Metallo-beta-lactamase type 2 Kd = 181000.0 nM 3.74 Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escheric... 26976213
Metallo-beta-lactamase type 2 Kd = 181970.09 nM 3.74 Binding affinity to His-tagged Klebsiella pneumoniae NDM-1 expressed in Escheric... 26976213
Metallo-beta-lactamase type 2 Ki = 186000.0 nM 3.73 Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Es... 26976213
Metallo-beta-lactamase type 2 Ki = 186208.71 nM 3.73 Competitive inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Es... 26976213
Metallo-beta-lactamase type 2 IC50 = 480000.0 nM 3.32 Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia co... 26976213
Metallo-beta-lactamase type 2 IC50 = 478630.09 nM 3.32 Inhibition of His-tagged Klebsiella pneumoniae NDM-1 expressed in Escherichia co... 26976213
Beta-lactamase VIM-2 Kd = 999000.0 nM 3.0 Binding affinity to Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2... 26477515
Beta-lactamase VIM-2 IC50 = 1427000.0 nM 2.85 Inhibition of Pseudomonas aeruginosa 301-5473 metallo-beta-lactamase VIM-2 expre... 26477515

Literature References

PubMed DOI Target Context # Activities
26976213 10.1016/j.bmcl.2016.03.004 Metallo-beta-lactamase type 2 8
26477515 10.1021/acs.jmedchem.5b01289 Beta-lactamase VIM-2 3
13214 10.1021/jm00211a030 No relevant target 1

Data from ChEMBL 36 via Core Engine