Compound Detail
CHEMBL231173
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O=C(NC1(C(=O)N[C@H](Cc2ccccc2)C(=O)NCCCN2CCC(N3CCOCC3)CC2)CCCC1)c1cc2ccccc2s1
Basic Information
| ChEMBL ID | CHEMBL231173 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PWQMHPOOQKRBIM-SSEXGKCCSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
645.9
MW (Da)
3.97
ALogP
7
HBA
3
HBD
103.0
PSA (Ų)
0.26
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 8.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 8.69 | 8.69 | 2.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 2.042 | nM | 8.69 | Displacement of [125I]neurokinin A from human recombinant NK2 receptor | 17850056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17850056 | 10.1021/jm070289w | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine