Compound Detail
CHEMBL5570052
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Cl.O=C1O[C@@H](CCCN2CCN(C(=O)c3cc4cccc(Cl)c4[nH]3)CC2)c2ccccc21
Basic Information
| ChEMBL ID | CHEMBL5570052 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LBSFKARCSBQZBA-BOXHHOBZSA-N |
| Parent Compound | CHEMBL6070144 |
| Active Moiety | CHEMBL6070144 |
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
13
Publications
0
Known Names
Molecular Properties
437.9
MW (Da)
4.27
ALogP
4
HBA
1
HBD
65.6
PSA (Ų)
0.61
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B CHEMBL1907603 | IC50 | 7.13 | 7.13 | 74.0 | 1 |
| HEK293 CHEMBL614818 | IC50 | 4.66 | 4.66 | 22010.0 | 1 |
| L929 CHEMBL612267 | IC50 | 4.25 | 4.25 | 56340.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 953.48 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 9260.35 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 4582.28 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 3.5 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 0.92 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Glutamate NMDA receptor; GRIN1/GRIN2B | IC50 | = | 74.01 | nM | 7.13 | Antagonist activity at GluN1/GluN2B receptor (unknown origin) expressed in HEK29... | 38413367 |
| HEK293 | IC50 | = | 22010.0 | nM | 4.66 | Cytotoxicity against HEK293 cells assessed as reduction in cell viability incuba... | 38413367 |
| L929 | IC50 | = | 56340.0 | nM | 4.25 | Cytotoxicity against mouse L929 cells assessed as reduction in cell viability in... | 38413367 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Unchecked | 22 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | ADMET | 16 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Rattus norvegicus | 15 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Glutamate receptor ionotropic, NMDA 2B | 10 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Glutamate receptor ionotropic, NMDA 1 | 2 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Glutamate NMDA receptor; GRIN1/GRIN2B | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Ionotropic glutamate receptor NMDA 1/2C | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Ionotropic glutamate receptor NMDA 1/2D | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | 5-hydroxytryptamine receptor 1A | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | Neuron | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | L929 | 1 |
| 38413367 | 10.1021/acs.jmedchem.3c01524 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine