Compound Detail
CHEMBL3290101
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COc1cccc(OC)c1-c1cc(C(=O)NC2(C(=O)O)CCCCC2)nn1-c1cccc2ccccc12
Basic Information
| ChEMBL ID | CHEMBL3290101 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BTEJVDICTLPRLK-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
2
PK Parameters
3
Publications
0
Known Names
Molecular Properties
499.6
MW (Da)
5.23
ALogP
6
HBA
2
HBD
102.7
PSA (Ų)
0.36
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 6.94
EC50 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 2 CHEMBL5106 | EC50 | 7.75 | 7.75 | 18.0 | 1 |
| Neurotensin receptor type 2 CHEMBL5106 | Ki | 6.94 | 6.94 | 116.0 | 1 |
| Neurotensin receptor type 1 CHEMBL3027 | Ki | 5.92 | 5.92 | 1210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 230.0 | nM | Rattus norvegicus |
| Ke | 230.0 | nM | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 2 | EC50 | = | 18.0 | nM | 7.75 | Agonist activity at rat NTS2 stably expressed in CHOK1 cells assessed as inducti... | 24856674 |
| Neurotensin receptor type 2 | Ki | = | 116.0 | nM | 6.94 | Displacement of [125I]NT at rat NTS2 overexpressed in CHOK1 cells after 30 mins ... | 24856674 |
| Neurotensin receptor type 1 | Ki | = | 1210.0 | nM | 5.92 | Displacement of [I125]neurotensin from rat NTS1 overexpressed in CHO-k1 cells by... | 25881832 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24856674 | 10.1021/jm5003843 | Neurotensin receptor type 2 | 3 |
| 25881832 | 10.1016/j.bmcl.2015.03.083 | Neurotensin receptor type 1 | 2 |
| 24856674 | 10.1021/jm5003843 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine