Compound Detail
CHEMBL3582331
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CCn1cc([C@@]2(c3nnc(NC)o3)N[C@@H](c3nc(-c4ccc(F)cn4)c[nH]3)Cc3c2[nH]c2ccccc32)cn1
Basic Information
| ChEMBL ID | CHEMBL3582331 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXQXICBDCWZVPX-JIPXPUAJSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
3.91
ALogP
9
HBA
4
HBD
138.2
PSA (Ų)
0.26
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Somatostatin receptor type 3 CHEMBL2028 | IC50 | 8.66 | 8.56 | 2.2 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Somatostatin receptor type 3 | IC50 | = | 2.2 | nM | 8.66 | Antagonist activity against human recombinant SSTR3 expressed in CHO cells asses... | 26005524 |
| Somatostatin receptor type 3 | IC50 | = | 3.5 | nM | 8.46 | Displacement of [125I]SS-14 from human recombinant SSTR3 expressed in CHO cell m... | 26005524 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of MK499 binding to human ERG | 26005524 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26005524 | 10.1021/ml500514w | Somatostatin receptor type 3 | 2 |
| 26005524 | 10.1021/ml500514w | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 26005524 | 10.1021/ml500514w | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine