Compound Detail
CHEMBL5285378
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NC1=NC2C[C@H](CNC(=O)c3cc(Br)c[nH]3)[C@@H](CNC(=O)c3cc(Br)c[nH]3)[C@H](c3nc(N)c[nH]3)C2N1
Basic Information
| ChEMBL ID | CHEMBL5285378 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HKSRLKTZBMVVLG-ZVGJLSCZSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
622.3
MW (Da)
1.41
ALogP
7
HBA
8
HBD
194.9
PSA (Ų)
0.20
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.66 | 5.66 | 2200.0 | 1 |
| VIP peptides CHEMBL5737 | IC50 | 4.72 | 4.72 | 19200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 2200.0 | nM | 5.66 | Displacement of [125I]-somatostatin from somatostatin (unknown origin) incubated... | 36496202 |
| VIP peptides | IC50 | = | 19200.0 | nM | 4.72 | Displacement of [125I]-VIP from Vasoactive intestinal peptide (unknown origin) i... | 36496202 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36496202 | 10.1016/j.bmcl.2022.129102 | Unchecked | 1 |
| 36496202 | 10.1016/j.bmcl.2022.129102 | VIP peptides | 1 |
Data from ChEMBL 36 via Core Engine