Compound Detail
CHEMBL1940541
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COc1ccc(C2(N[C@@H]3CC[C@H](C(=O)N4CCN(c5nnc(C(F)(F)F)s5)CC4)[C@@H](c4ccsc4)C3)CCC2)cc1
Basic Information
| ChEMBL ID | CHEMBL1940541 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GGLJTFZSSXJGEQ-YFNKSVMNSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
605.8
MW (Da)
5.90
ALogP
8
HBA
1
HBD
70.6
PSA (Ų)
0.36
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Neuropeptides B/W receptor type 1 CHEMBL1938219 | IC50 | 8.66 | 8.255 | 2.2 | 2 |
| Neuropeptides B/W receptor type 1 CHEMBL1293293 | IC50 | 7.02 | 6.745 | 95.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Neuropeptides B/W receptor type 1 | IC50 | = | 2.2 | nM | 8.66 | Displacement of [125]-hNPW23 from mouse NPBWR1 expressed in CHO-K1 cells membran... | 22197390 |
| Neuropeptides B/W receptor type 1 | IC50 | = | 14.0 | nM | 7.85 | Antagonist activity at mouse NPBWR1 expressed in CHO-K1 cells assessed as inhibi... | 22197390 |
| Neuropeptides B/W receptor type 1 | IC50 | = | 95.0 | nM | 7.02 | Displacement of [125]-hNPW23 from human NPBWR1 expressed in CHO-K1 cells membran... | 22197390 |
| Neuropeptides B/W receptor type 1 | IC50 | = | 342.0 | nM | 6.47 | Antagonist activity at human 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