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Compound Detail

CHEMBL2333943

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O=C(O)c1cc2cc(Br)ccc2oc1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2333943
Phase Preclinical
Structure Type MOL
InChI Key XFQHPAXNKDYMOX-UHFFFAOYSA-N
7
Targets
10
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names

Molecular Properties

269.1
MW (Da)
2.25
ALogP
3
HBA
1
HBD
67.5
PSA (Ų)
0.81
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 C10H5BrO4
MW 269.05
Aromatic Rings 2
Heavy Atoms 15
NP-Likeness -0.42

Activity Summary

IC50 9 meas. best 4.95
EC50 1 meas. best 4.97

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
G-protein coupled receptor 35
CHEMBL1293267
 EC50 4.97 4.97 10760.0 1
G-protein coupled receptor 35
CHEMBL1293267
 IC50 4.95 4.95 11300.0 1
Glutamate receptor ionotropic, NMDA 2A
CHEMBL1972
 IC50 4.73 4.73 18600.0 1
Glutamate NMDA receptor; GRIN1/GRIN2A
CHEMBL1907604
 IC50 4.72 4.72 19000.0 1
Ionotropic glutamate receptor NMDA 1/2C
CHEMBL3038504
 IC50 4.17 4.17 68000.0 1
Glutamate receptor ionotropic, NMDA 2C
CHEMBL4109
 IC50 4.17 4.17 68000.0 1
Glutamate receptor ionotropic, NMDA 2B
CHEMBL1904
 IC50 4.05 4.05 90000.0 1
Glutamate NMDA receptor; GRIN1/GRIN2B
CHEMBL1907603
 IC50 4.05 4.05 90000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
G-protein coupled receptor 35 EC50 = 10760.0 nM 4.97 Agonist activity at GPR35 in human HT-29 cells by DMR assay 27976894
G-protein coupled receptor 35 IC50 = 11300.0 nM 4.95 Agonist activity at GPR35 in human HT-29 cells assessed as induction of cell des... 27976894
Glutamate receptor ionotropic, NMDA 2A IC50 = 18600.0 nM 4.73 Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in ... 29446949
Glutamate NMDA receptor; GRIN1/GRIN2A IC50 = 19000.0 nM 4.72 Negative allosteric modulation of GluN1a/GluN2A receptor (unknown origin) expres... 29446949
Ionotropic glutamate receptor NMDA 1/2C IC50 = 68000.0 nM 4.17 Negative allosteric modulation of GluN1a/GluN2C receptor (unknown origin) expres... 29446949
Glutamate receptor ionotropic, NMDA 2C IC50 = 68000.0 nM 4.17 Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in ... 29446949
Glutamate NMDA receptor; GRIN1/GRIN2B IC50 = 90000.0 nM 4.05 Negative allosteric modulation of GluN1a/GluN2B receptor (unknown origin) expres... 29446949
Glutamate receptor ionotropic, NMDA 2B IC50 = 90000.0 nM 4.05 Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in ... 29446949

Literature References

PubMed DOI Target Context # Activities
27976894 10.1021/acs.jmedchem.6b01431 G-protein coupled receptor 35 3
23458846 10.1021/jm3015926 Unchecked 1
29446949 10.1021/acs.jmedchem.7b01640 Ionotropic glutamate receptor NMDA 1/2D 1
29446949 10.1021/acs.jmedchem.7b01640 Ionotropic glutamate receptor NMDA 1/2C 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate NMDA receptor; GRIN1/GRIN2B 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate NMDA receptor; GRIN1/GRIN2A 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2D 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2C 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2B 1
29446949 10.1021/acs.jmedchem.7b01640 Glutamate receptor ionotropic, NMDA 2A 1

Data from ChEMBL 36 via Core Engine