Compound Detail
CHEMBL3786291
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CCC(=O)NCCCCNC(=O)/N=C(\N)NCCC[C@H](N)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)O)[C@@H](C)CC.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 | CHEMBL3786291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WTDUWQNEJCZMGU-QBPHBUSHSA-N |
| Parent Compound | CHEMBL3787706 |
| Active Moiety | CHEMBL3787706 |
2
Targets
6
Activities
3
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
987.2
MW (Da)
-0.67
ALogP
11
HBA
14
HBD
390.8
PSA (Ų)
0.03
QED
3
Ro5 Violations
30
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 3 meas. best 9.33
EC50 2 meas. best 8.7
IC50 1 meas. best 8.87
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL4123 | Ki | 9.33 | 9.265 | 0.5 | 2 |
| Neurotensin receptor type 1 CHEMBL4123 | IC50 | 8.87 | 8.87 | 1.3 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 8.7 | 8.7 | 2.0 | 2 |
| Neurotensin receptor type 2 CHEMBL2514 | Ki | 8.6 | 8.6 | 2.5 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Ki | = | 0.47 | nM | 9.33 | Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... | 26824643 |
| Neurotensin receptor type 1 | Ki | = | 0.63 | nM | 9.2 | Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... | 26824643 |
| Neurotensin receptor type 1 | IC50 | = | 1.349 | nM | 8.87 | Displacement of [3H]-{Nomega-[N-(4-propanoylaminobutyl)aminocarbonyl]}Arg-Arg-Pr... | 26824643 |
| Neurotensin receptor type 1 | EC50 | = | 2.0 | nM | 8.7 | Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracel... | 26824643 |
| Neurotensin receptor type 1 | EC50 | = | 1.995 | nM | 8.7 | Agonist activity at NTSR1 in human HT-29 cells assessed as induction of intracel... | 26824643 |
| Neurotensin receptor type 2 | Ki | = | 2.5 | nM | 8.6 | Displacement of [3H]NT(8 to 13 residues) from human NTSR2 expressed in HEK293 ce... | 26824643 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26824643 | 10.1021/acs.jmedchem.5b01495 | Neurotensin receptor type 1 | 5 |
| 26824643 | 10.1021/acs.jmedchem.5b01495 | HT-29 | 2 |
| 26824643 | 10.1021/acs.jmedchem.5b01495 | No relevant target | 1 |
| 26824643 | 10.1021/acs.jmedchem.5b01495 | Neurotensin receptor type 2 | 1 |
Data from ChEMBL 36 via Core Engine