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Compound Detail

CHEMBL2047401

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O=c1[nH]c2cc(C(F)(F)F)c(-n3cnnc3)cc2c(=O)n1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2047401
Phase Preclinical
Structure Type MOL
InChI Key NEBXFVDNEGQGOR-UHFFFAOYSA-N
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

313.2
MW (Da)
0.53
ALogP
7
HBA
2
HBD
105.8
PSA (Ų)
0.64
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 C11H6F3N5O3
MW 313.19
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.98

Activity Summary

IC50 4 meas. best 6.77
Ki 4 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Carbonic anhydrase 12
CHEMBL3242
 Ki 8.05 8.05 8.9 1
Carbonic anhydrase 9
CHEMBL3594
 Ki 7.66 7.66 22.1 1
Unchecked
CHEMBL612545
 Ki 7.1 7.1 80.0 1
Unchecked
CHEMBL612545
 IC50 6.77 5.44 170.0 4
Glutamate NMDA receptor
CHEMBL1907608
 Ki 5.19 5.19 6500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Carbonic anhydrase 12 Ki = 8.9 nM 8.05 Inhibition of recombinant human carbonic anhydrase 12 preincubated for 15 mins p... 28658574
Carbonic anhydrase 9 Ki = 22.1 nM 7.66 Inhibition of recombinant human carbonic anhydrase 9 preincubated for 15 mins pr... 28658574
Unchecked Ki = 80.0 nM 7.1 Displacement of [3H]AMPA from AMPA receptor in rat cortical synaptical membrane 22704999
Unchecked IC50 = 170.0 nM 6.77 Antagonist activity at AMPA receptor in mouse cortical wedge assessed as inhibit... 22704999
Unchecked IC50 = 3000.0 nM 5.52 Displacement of [3H]kainate from high affinity kainate receptor in rat cortical ... 22704999
Glutamate NMDA receptor Ki = 6500.0 nM 5.19 Displacement of [3H]glycine from NMDA receptor in rat cortical synaptical membra... 22704999
Unchecked IC50 = 14000.0 nM 4.85 Displacement of [3H](+)MK-801 from N-methyl D-aspartate receptor in rat cortical... 22704999
Unchecked IC50 = 24000.0 nM 4.62 Antagonist activity at NMDA receptor in mouse cortical wedge assessed as inhibit... 22704999

Literature References

PubMed DOI Target Context # Activities
22704999 10.1016/j.ejmech.2012.05.036 Unchecked 6
22704999 10.1016/j.ejmech.2012.05.036 Glutamate NMDA receptor 1
22704999 10.1016/j.ejmech.2012.05.036 Mus musculus 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 9 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 12 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 1 1
28658574 10.1021/acs.jmedchem.7b00766 Carbonic anhydrase 2 1

Data from ChEMBL 36 via Core Engine