Compound Detail
CHEMBL2333944
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Cc1ccc2[nH]c(=O)c(C3=NN(C(=O)CCC(=O)O)C(c4ccc(Br)cc4)C3)c(-c3ccccc3)c2c1
Basic Information
| ChEMBL ID | CHEMBL2333944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MVYNQMRZRULRIE-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
558.4
MW (Da)
5.81
ALogP
4
HBA
2
HBD
102.8
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2D CHEMBL2591 | IC50 | 5.57 | 5.57 | 2700.0 | 2 |
| Glutamate receptor ionotropic, NMDA 2C CHEMBL4109 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2D | IC50 | = | 2700.0 | nM | 5.57 | Inhibition of NMDA GluN2D receptor (unknown origin) | 23909910 |
| Glutamate receptor ionotropic, NMDA 2D | IC50 | = | 2700.0 | nM | 5.57 | Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate receptor ionotropic, NMDA 2C | IC50 | = | 7000.0 | nM | 5.16 | Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in ... | 29446949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| 23458846 | 10.1021/jm3015926 | Unchecked | 1 |
| 23909910 | 10.1021/jm400652r | Unchecked | 1 |
| 23909910 | 10.1021/jm400652r | Glutamate receptor ionotropic, NMDA 2D | 1 |
| - | 10.21203/rs.3.rs-23951/v1 | SARS-CoV-2 | 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 |
| - | 10.6019/CHEMBL4495564 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine