Compound Detail
CHEMBL4593174
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CCCNC(=N)N)NC)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4593174 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JPWOJQZHWKUUQH-CNGTZZTQSA-N |
| Parent Compound | CHEMBL4597456 |
| Active Moiety | CHEMBL4597456 |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
831.0
MW (Da)
-0.84
ALogP
10
HBA
13
HBD
330.1
PSA (Ų)
0.03
QED
2
Ro5 Violations
25
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.65
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 9.65 | 9.65 | 0.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 5.0 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 0.223 | nM | 9.65 | Displacement of [3H]UR-MK300 from human NSTR1 in HT-29 cells incubated for 2 hrs... | 31223455 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31223455 | 10.1021/acsmedchemlett.9b00122 | ADMET | 8 |
| 31223455 | 10.1021/acsmedchemlett.9b00122 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine