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Compound Detail

CHEMBL50267

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O=C(O)c1cc(O)c2c(Cl)cc(Cl)cc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL50267
Phase Preclinical
Structure Type MOL
InChI Key BGKFPRIGXAVYNX-UHFFFAOYSA-N
8
Targets
41
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

258.1
MW (Da)
2.95
ALogP
3
HBA
2
HBD
70.4
PSA (Ų)
0.82
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 C10H5Cl2NO3
MW 258.06
Aromatic Rings 2
Heavy Atoms 16
NP-Likeness -0.53

Activity Summary

IC50 29 meas. best 7.34
Ki 11 meas. best 7.4
EC50 1 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glutamate NMDA receptor
CHEMBL1907608
 Ki 7.4 6.72 40.0 4
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 Ki 7.4 7.3125 40.0 4
Glutamate NMDA receptor
CHEMBL1907608
 IC50 7.34 6.5746 46.0 13
Glutamate [NMDA] receptor
CHEMBL2094124
 IC50 7.17 7.17 68.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 IC50 7.05 6.6567 90.0 3
Unchecked
CHEMBL612545
 Ki 7.05 7.05 90.0 1
Glutamate receptor ionotropic, NMDA 1
CHEMBL330
 EC50 6.48 6.48 330.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 Ki 6.3 5.29 500.0 2
Unchecked
CHEMBL612545
 IC50 6.13 5.3 740.0 4
Rattus norvegicus
CHEMBL376
 IC50 5.6 5.45 2500.0 2
Mus musculus
CHEMBL375
 IC50 5.33 4.805 4700.0 4
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 4.92 4.92 12000.0 1
Glutamate receptor ionotropic, AMPA
CHEMBL2093871
 IC50 4.12 4.12 75000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glutamate NMDA receptor Ki = 40.0 nM 7.4 Affinity for the glycine binding site of NMDA receptor by inhibition of [3H]5,7-... 7966156
Glutamate receptor ionotropic, NMDA 1 Ki = 40.0 nM 7.4 Tested for the ability to displace [3H]glycine, by greater than 50%, from NMDA r... -
Glutamate receptor ionotropic, NMDA 1 Ki = 40.0 nM 7.4 Ability to displace strychnine-insensitive [3H]glycine binding to rat cortical m... 1326635
Glutamate receptor ionotropic, NMDA 1 Ki = 40.0 nM 7.4 Displacement of [3H]glycine from glycine site on the NMDA receptor. 1382133
Glutamate NMDA receptor IC50 = 46.0 nM 7.34 Binding affinity at the glycine binding site of the N-methyl-D-aspartate glutama... -
Glutamate NMDA receptor IC50 = 64.0 nM 7.19 Tested for the binding affinity at glycine recognition site of the NMDA receptor... -
Glutamate NMDA receptor IC50 = 64.0 nM 7.19 Displacement of [3H]L-689,560 from NMDA receptor glycine site of rat brain membr... -
Glutamate NMDA receptor IC50 = 64.0 nM 7.19 Affinity for the glycine binding site on rat N-methyl-D-aspartate glutamate rece... 9406596
Glutamate [NMDA] receptor IC50 = 68.0 nM 7.17 Tested for the affinity to the glycine site -NMDA receptor using [3H]Gly as radi... -
Glutamate NMDA receptor IC50 = 80.0 nM 7.1 Activity against rat cortical and hippocampal membrane strychnine-insensitive N-... 2146391
Glutamate NMDA receptor Ki = 80.0 nM 7.1 Displacement of [3H]glycine from NMDA receptor in rat cortical synaptical membra... 22704999
Glutamate NMDA receptor IC50 = 80.0 nM 7.1 Binding activity against N-methyl-D-aspartate glutamate receptor in rat brain ho... 2147957
Glutamate receptor ionotropic, NMDA 1 IC50 = 90.0 nM 7.05 Inhibition of specific binding of [3H]glycine to NMDA receptors, in rat cortical... 12565947
Glutamate NMDA receptor Ki = 90.0 nM 7.05 Ability to displace [3H]glycine from NMDA receptor in rat corticaln membranes 11543685
Unchecked Ki = 90.0 nM 7.05 Compound was evaluated for inhibition of binding of [3H]glycine to specific bind... 11052786
Glutamate receptor ionotropic, NMDA 1 Ki = 90.0 nM 7.05 Binding affinity towards N-methyl-D-aspartate glutamate receptor 1 (high affinit... 14695840
Glutamate receptor ionotropic, NMDA 1 IC50 = 140.0 nM 6.85 Ability of compound to compete with [3H]glycine for the strychnine-insensitive N... -
Glutamate NMDA receptor IC50 = 143.0 nM 6.84 Ability to compete with [3H]glycine for strychnine-insensitive binding sites on ... 1534125
Glutamate NMDA receptor IC50 = 200.0 nM 6.7 In vitro inhibition of [3H]glycine at NMDA receptor 7990104
Glutamate NMDA receptor IC50 = 200.0 nM 6.7 Concentration required to inhibit 50% of the specific binding of [3H]glycine to ... 1534583

Literature References

PubMed DOI Target Context # Activities
12825948 10.1021/jm0308085 Mus musculus 8
22704999 10.1016/j.ejmech.2012.05.036 Unchecked 5
1826744 10.1021/jm00108a002 Glutamate NMDA receptor 4
2146391 10.1021/jm00173a003 Glutamate NMDA receptor 3
7990104 10.1021/jm00050a001 Mus musculus 3
7990104 10.1021/jm00050a001 Glutamate NMDA receptor 2
11052786 10.1021/jm0009686 Mus musculus 2
1826744 10.1021/jm00108a002 Glutamate receptor ionotropic, AMPA 2
11543685 10.1021/jm010862q Glutamate receptor ionotropic, AMPA 2
9406596 10.1021/jm970417o Glutamate NMDA receptor 2
1326635 10.1021/jm00096a019 Glutamate receptor ionotropic, NMDA 1 2
- 10.6019/CHEMBL4808148 Histone deacetylase 6 2
1826744 10.1021/jm00108a002 Glutamate receptor ionotropic, kainate 2
14695840 10.1021/jm030906q Mus musculus 2
2147957 10.1021/jm00174a005 Glutamate NMDA receptor 2
- 10.6019/CHEMBL4495565 SARS-CoV-2 2
- 10.1016/S0960-894X(00)80093-1 Mus musculus 2
1534125 10.1021/jm00088a014 Glutamate NMDA receptor 2
- 10.1016/S0960-894X(00)80092-X Mus musculus 2
2147957 10.1021/jm00174a005 Unchecked 2

Data from ChEMBL 36 via Core Engine