Compound Detail
CHEMBL447439
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Cc1ccc(-c2ccc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5CCOCC5)CC4)CCCC3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL447439 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UVMPUBARAVZJIL-DIPNUNPCSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
664.9
MW (Da)
5.69
ALogP
5
HBA
3
HBD
99.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 9.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.5 | 9.5 | 0.3 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.3162 | nM | 9.5 | Displacement of [125I]NKA from human NK2 receptor expressed in CHOK1 cells | 18640835 |
| Substance-K receptor | Ki | = | 0.3162 | nM | 9.5 | Displacement of [3H]neurokinin A from human NK2 receptor | 20408549 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18640835 | 10.1016/j.bmcl.2008.06.102 | Substance-K receptor | 6 |
| 18640835 | 10.1016/j.bmcl.2008.06.102 | Caco-2 | 1 |
| 20408549 | 10.1021/jm100176s | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine