Compound Detail
CHEMBL4576388
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Basic Information
| ChEMBL ID | CHEMBL4576388 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BLWXTJQMEBQCIZ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
11
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
4.41
ALogP
6
HBA
1
HBD
61.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.93
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 8.93 | 7.4167 | 1.2 | 3 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 44.8 | mL.min-1.kg-1 | Mus musculus |
| CL | 81.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Vd | 6.16 | L.kg-1 | Mus musculus |
| Vd | 7.02 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 1.18 | nM | 8.93 | Positive allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expr... | 31390201 |
| Neurotensin receptor type 1 | EC50 | = | 140.0 | nM | 6.85 | Positive allosteric modulation of recombinant human NTR1 expressed in HEK293 cel... | 31390201 |
| Neurotensin receptor type 1 | EC50 | = | 340.0 | nM | 6.47 | Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in ... | 31390201 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Neurotensin receptor type 1 | 8 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | ADMET | 7 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Neurotensin receptor type 2 | 2 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | G-protein coupled receptor 35 | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | G-protein coupled receptor 55 | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Kappa-type opioid receptor | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Mus musculus | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Alpha-2A adrenergic receptor | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | D(1A) dopamine receptor | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Histamine H1 receptor | 1 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | 5-hydroxytryptamine receptor 2B | 1 |
Data from ChEMBL 36 via Core Engine