Compound Detail
CHEMBL4476111
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Basic Information
| ChEMBL ID | CHEMBL4476111 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LLRZUZCSJJVZPG-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
3
PK Parameters
3
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.85
ALogP
4
HBA
2
HBD
92.4
PSA (Ų)
0.52
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Bombesin receptor subtype-3 CHEMBL4080 | EC50 | 7.16 | 7.16 | 69.0 | 1 |
| Bombesin receptor subtype-3 CHEMBL1075140 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 4200.0 | nM | Canis lupus familiaris |
| Cmax | 38100.0 | nM | Canis lupus familiaris |
| Fu | 0.1815 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Bombesin receptor subtype-3 | EC50 | = | 69.0 | nM | 7.16 | Agonist activity at human BRS3 expressed in CHOK1 cells measured after 1 hrs by ... | 27491709 |
| Bombesin receptor subtype-3 | EC50 | = | 140.0 | nM | 6.85 | Agonist activity at mouse BRS3 expressed in CHOK1 cells measured after 1 hrs by ... | 27491709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27491709 | 10.1016/j.bmcl.2016.07.056 | ADMET | 5 |
| 27491709 | 10.1016/j.bmcl.2016.07.056 | No relevant target | 3 |
| 27491709 | 10.1016/j.bmcl.2016.07.056 | Bombesin receptor subtype-3 | 2 |
Data from ChEMBL 36 via Core Engine