Compound Detail
CHEMBL3323082
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Cn1cc([C@@]2(c3cc(C(=O)O)ccn3)N[C@@H](c3nc(-c4ccc(F)cc4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
Basic Information
| ChEMBL ID | CHEMBL3323082 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UHWQSESKOKODEV-HLADLETHSA-N |
3
Targets
5
Activities
1
Assay Types
6
PK Parameters
10
Publications
0
Known Names
Molecular Properties
533.6
MW (Da)
4.70
ALogP
6
HBA
4
HBD
124.5
PSA (Ų)
0.25
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 3 CHEMBL2238 | IC50 | 9.14 | 8.95 | 0.7 | 2 |
| Somatostatin receptor type 3 CHEMBL2028 | IC50 | 8.77 | 8.72 | 1.7 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.71 | 4.71 | 19560.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 15.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 38000.0 | nM | Canis lupus familiaris |
| Cmax | 199000.0 | nM | Canis lupus familiaris |
| Cmax | 909000.0 | nM | Canis lupus familiaris |
| F | 1.5 | % | Mus musculus |
| T1/2 | 2.62 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 3 | IC50 | = | 0.73 | nM | 9.14 | Antagonist activity at mouse SSTR3 expressed in CHO cells assessed as cAMP level... | 25050159 |
| Somatostatin receptor type 3 | IC50 | = | 1.71 | nM | 8.77 | Antagonist activity at human SSTR3 expressed in CHO cells assessed as cAMP level... | 25050159 |
| Somatostatin receptor type 3 | IC50 | = | 1.72 | nM | 8.76 | Displacement of [125I]SS-14 from mouse SSTR3 expressed in CHO cells by TopCount ... | 25050159 |
| Somatostatin receptor type 3 | IC50 | = | 2.13 | nM | 8.67 | Displacement of [125I]SS-14 from human SSTR3 expressed in CHO cells by TopCount ... | 25050159 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 19560.0 | nM | 4.71 | Inhibition of human ERG by MK-499 displacement binding analysis | 25050159 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25050159 | 10.1021/ml500028c | Mus musculus | 8 |
| 25050159 | 10.1021/ml500028c | Somatostatin receptor type 3 | 6 |
| 25050159 | 10.1021/ml500028c | Unchecked | 4 |
| 25050159 | 10.1021/ml500028c | Canis familiaris | 4 |
| 25050159 | 10.1021/ml500028c | Plasma | 3 |
| 25050159 | 10.1021/ml500028c | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 25050159 | 10.1021/ml500028c | Somatostatin receptor type 1 | 1 |
| 25050159 | 10.1021/ml500028c | Somatostatin receptor type 2 | 1 |
| 25050159 | 10.1021/ml500028c | Somatostatin receptor type 4 | 1 |
| 25050159 | 10.1021/ml500028c | Somatostatin receptor type 5 | 1 |
Data from ChEMBL 36 via Core Engine