Compound Detail
CHEMBL446450
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
O=C1C[C@@H](NC(=O)CN2CCC(N3CC[S+]([O-])CC3)CC2)C(=O)NC[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
Basic Information
| ChEMBL ID | CHEMBL446450 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZCYLTFYSMEGDY-QJMCPCMJSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
823.0
MW (Da)
1.18
ALogP
8
HBA
6
HBD
190.8
PSA (Ų)
0.13
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 9.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.6 | 9.6 | 0.3 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.2512 | nM | 9.6 | Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 ce... | 15615542 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15615542 | 10.1021/jm040832y | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine