Compound Detail
CHEMBL4448328
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COc1ccccc1C1CCN(c2nc(C3(C(F)(F)F)CC3)nc3ccc(N(C)CCN4CCOCC4)cc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4448328 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AVDOHJZYWMIILQ-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
569.7
MW (Da)
5.38
ALogP
7
HBA
0
HBD
54.0
PSA (Ų)
0.36
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 5.42 | 5.2867 | 3810.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | EC50 | = | 3810.0 | nM | 5.42 | Allosteric modulation of human GFP-fused PK-tagged Gq-coupled NTR1 expressed in ... | 31390201 |
| Neurotensin receptor type 1 | EC50 | = | 6000.0 | nM | 5.22 | NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 uL of assa... | - |
| Neurotensin receptor type 1 | EC50 | = | 6000.0 | nM | 5.22 | NTR1 Ca2+ Flux Dose Response: NTSR1 (NTR1) CHO cells are plated in 20 μL of assa... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Neurotensin receptor type 1 | 2 |
| 31390201 | 10.1021/acs.jmedchem.9b00340 | Neurotensin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine