Compound Detail
CHEMBL1529613
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
COc1ccc(C2CC(c3c(O)nc4ccc(Cl)cc4c3-c3ccccc3)=NN2C(=O)CCC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL1529613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBBXFCINAAELSD-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
530.0
MW (Da)
5.81
ALogP
6
HBA
2
HBD
112.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aminopeptidase N CHEMBL4117 | IC50 | 5.31 | 5.31 | 4930.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2D CHEMBL303 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2C CHEMBL401 | IC50 | 4.55 | 4.55 | 28000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aminopeptidase N | IC50 | = | 4930.0 | nM | 5.31 | PUBCHEM_BIOASSAY: Inhibitors of Plasmodium falciparum M1- Family Alanyl Aminopep... | - |
| Glutamate receptor ionotropic, NMDA 2D | IC50 | = | 21000.0 | nM | 4.68 | Negative allosteric modulation of recombinant rat GluN2D receptor expressed in X... | 23909910 |
| Glutamate receptor ionotropic, NMDA 2C | IC50 | = | 28000.0 | nM | 4.55 | Negative allosteric modulation of recombinant rat GluN2C receptor expressed in X... | 23909910 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23909910 | 10.1021/jm400652r | Unchecked | 2 |
| 23909910 | 10.1021/jm400652r | Glutamate receptor ionotropic, NMDA 2A | 1 |
| 23909910 | 10.1021/jm400652r | Glutamate receptor ionotropic, NMDA 2B | 1 |
| 23909910 | 10.1021/jm400652r | Glutamate receptor ionotropic, NMDA 2C | 1 |
| 23909910 | 10.1021/jm400652r | Glutamate receptor ionotropic, NMDA 2D | 1 |
| 32037829 | 10.1021/acs.jmedchem.9b01526 | DNA repair protein RAD51 homolog 1 | 1 |
Data from ChEMBL 36 via Core Engine