Compound Detail
CHEMBL21448
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CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)c1[nH]c2c(OCCCCCN=C(N)N)cccc2c1CCCCCCN=C(N)N)C(=O)N[C@@H](CC(C)C)C(=O)O.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL21448 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UBEOEKAXELGWOF-UXMXCWPGSA-N |
| Parent Compound | CHEMBL1178333 |
| Active Moiety | CHEMBL1178333 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
835.1
MW (Da)
3.56
ALogP
8
HBA
10
HBD
298.6
PSA (Ų)
0.03
QED
2
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 2 meas. best 6.52
EC50 1 meas. best 4.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neurotensin receptor type 1 CHEMBL3027 | Kd | 6.52 | 6.52 | 300.0 | 1 |
| Neurotensin receptor CHEMBL2111438 | Kd | 5.72 | 5.72 | 1900.0 | 1 |
| Homo sapiens CHEMBL372 | EC50 | 4.72 | 4.72 | 19000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neurotensin receptor type 1 | Kd | = | 300.0 | nM | 6.52 | Equilibrium dissociation constant at cloned rat Neurotensin receptor (NT) recept... | - |
| Neurotensin receptor | Kd | = | 1900.0 | nM | 5.72 | Equilibrium dissociation constant at human Neurotensin receptor (NT) receptor in... | - |
| Homo sapiens | EC50 | = | 19000.0 | nM | 4.72 | Concentration required to stimulate cGMP production in NIE-115 neuroblastoma cel... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/S0960-894X(01)80338-3 | Neurotensin receptor | 2 |
| - | 10.1016/S0960-894X(01)80338-3 | Homo sapiens | 1 |
| - | 10.1016/S0960-894X(01)80338-3 | Neurotensin receptor type 1 | 1 |
Data from ChEMBL 36 via Core Engine