Compound Detail
CHEMBL1179566
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CC(=O)[C@H]1CC[C@H]2[C@@H]3CC[C@@H]4C[C@H](OS(=O)(=O)O)CC[C@]4(C)[C@H]3CC[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1179566 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MENQCIVHHONJLU-YZRLXODZSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
398.6
MW (Da)
4.42
ALogP
4
HBA
1
HBD
80.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2C CHEMBL4109 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2D CHEMBL2591 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 4.63 | 4.63 | 23400.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL1904 | IC50 | 4.42 | 4.42 | 38000.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2A CHEMBL1972 | IC50 | 4.21 | 4.21 | 62000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2C | IC50 | = | 12000.0 | nM | 4.92 | Negative allosteric modulation of GluN2C receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate receptor ionotropic, NMDA 2D | IC50 | = | 14000.0 | nM | 4.85 | Negative allosteric modulation of GluN2D receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 23400.0 | nM | 4.63 | Inhibition of recombinant GluN1/GluN2B receptor (unknown origin) expressed in HE... | 26171651 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 38000.0 | nM | 4.42 | Negative allosteric modulation of GluN2B receptor (unknown origin) expressed in ... | 29446949 |
| Glutamate receptor ionotropic, NMDA 2A | IC50 | = | 62000.0 | nM | 4.21 | Negative allosteric modulation of GluN2A receptor (unknown origin) expressed in ... | 29446949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26171651 | 10.1021/acs.jmedchem.5b00570 | Glutamate NMDA receptor; GRIN1/GRIN2B | 2 |
| 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