Compound Detail
CHEMBL1940545
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COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nc6cc(F)ccc6[nH]5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1940545 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LPWVPNDDNXQLEM-FPNNDXFKSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
587.8
MW (Da)
6.04
ALogP
6
HBA
2
HBD
73.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptides B/W receptor type 1 CHEMBL1938219 | IC50 | 9.38 | 9.28 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptides B/W receptor type 1 | IC50 | = | 0.42 | nM | 9.38 | Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membran... | 22197390 |
| Neuropeptides B/W receptor type 1 | IC50 | = | 0.66 | nM | 9.18 | Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibi... | 22197390 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22197390 | 10.1016/j.bmcl.2011.11.126 | Neuropeptides B/W receptor type 1 | 4 |
| 22197390 | 10.1016/j.bmcl.2011.11.126 | Unchecked | 1 |
| 22197390 | 10.1016/j.bmcl.2011.11.126 | Liver | 1 |
Data from ChEMBL 36 via Core Engine