Compound Detail
CHEMBL4287248
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O=C(O)c1ccc(N2CC3(CCN(Cc4cc(Cl)c(-c5ccc(F)cc5F)c(C5CC5)c4)CC3)OC2=O)cc1
Basic Information
| ChEMBL ID | CHEMBL4287248 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UWHFPKPNAAYPQP-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
5
PK Parameters
11
Publications
0
Known Names
Molecular Properties
553.0
MW (Da)
6.85
ALogP
4
HBA
1
HBD
70.1
PSA (Ų)
0.36
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 5 CHEMBL1792 | IC50 | 9.7 | 9.55 | 0.2 | 2 |
| Somatostatin receptor type 5 CHEMBL2733 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 3649.87 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 4.6 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 21.0 | % | Rattus norvegicus |
| Fu | 0.062 | - | Mus musculus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 5 | IC50 | = | 0.2 | nM | 9.7 | Displacement of [3-125I-Tyr11]-SRIF-14 or [3-125I-Tyr11]-SRIF-28 from human SSR5... | 30429950 |
| Somatostatin receptor type 5 | IC50 | = | 0.4 | nM | 9.4 | Antagonist activity at human SSR5 expressed in CHOK1 cells assessed as inhibitio... | 30429950 |
| Somatostatin receptor type 5 | IC50 | = | 1.7 | nM | 8.77 | Antagonist activity at mouse SSR5 expressed in CHOK1 cells assessed as inhibitio... | 30429950 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Somatostatin receptor type 5 | 6 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | ADMET | 4 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Rattus norvegicus | 4 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Voltage-dependent L-type calcium channel subunit alpha-1C | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Sodium channel protein type 5 subunit alpha | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Cytochrome P450 3A4 | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Cytochrome P450 2C9 | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Cytochrome P450 2D6 | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Nuclear receptor subfamily 1 group I member 2 | 1 |
| 30429950 | 10.1021/acsmedchemlett.8b00306 | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine