Compound Detail
CHEMBL404386
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)N1CC/C=C\C[C@H]2CCN(C(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](N)CCCNC(=N)N)[C@@H]2C1=O)C(=O)N[C@@H](CC(C)C)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL404386 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQJXZHLTFMNNFG-NRMKONAWSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
883.1
MW (Da)
0.18
ALogP
10
HBA
12
HBD
335.3
PSA (Ų)
0.03
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 5.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Ki | 5.62 | 5.345 | 2400.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Ki | = | 2400.0 | nM | 5.62 | Displacement of [3H]neurotensin from pig NTR1 | 18276136 |
| Unchecked | Ki | = | 8600.0 | nM | 5.07 | Displacement of [3H]neurotensin from pig NTR1 | 18276136 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18276136 | 10.1016/j.bmcl.2008.01.110 | Unchecked | 2 |
Data from ChEMBL 36 via Core Engine