Compound Detail
CHEMBL4059534
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O=C(C[C@]1(O)CC[C@@H](Cc2ccc(F)c(F)c2)CC1)Nc1ccc2[nH]c(=O)oc2c1
Basic Information
| ChEMBL ID | CHEMBL4059534 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZLXNMHCZSQLQMV-NHPVSCMHSA-N |
2
Targets
2
Activities
1
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
416.4
MW (Da)
3.89
ALogP
4
HBA
3
HBD
95.3
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B CHEMBL3442 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| Glutamate receptor ionotropic, NMDA 2B CHEMBL311 | IC50 | 7.6 | 7.6 | 25.1 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 35.7 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 12.1 | % | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 1.995 | nM | 8.7 | Antagonist activity at mouse NR2B expressed in Hek293 cells co-expressing mouse ... | 28754363 |
| Glutamate receptor ionotropic, NMDA 2B | IC50 | = | 25.12 | nM | 7.6 | Displacement of [3H]-ifenprodil from NR2B in Wistar rat brain membrane after 120... | 28754363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28754363 | 10.1016/j.bmcl.2017.06.076 | Rattus norvegicus | 3 |
| 28754363 | 10.1016/j.bmcl.2017.06.076 | Glutamate receptor ionotropic, NMDA 2B | 2 |
| 28754363 | 10.1016/j.bmcl.2017.06.076 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine