Compound Detail
CHEMBL2112923
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O=C1C[C@@H](CC(=O)N2CCOCC2)C(=O)NC[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N1
Basic Information
| ChEMBL ID | CHEMBL2112923 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NFVKJEFFJVAPHY-PMPXORTOSA-N |
2
Targets
2
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
692.8
MW (Da)
2.04
ALogP
6
HBA
5
HBD
161.7
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 1 meas. best 9.0
Ki 1 meas. best 9.2
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 9.2 | 9.2 | 0.6 | 1 |
| Substance-K receptor CHEMBL3433 | Kd | 9.0 | 9.0 | 1.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 0.631 | nM | 9.2 | Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cell... | 11844703 |
| Substance-K receptor | Kd | = | 1.0 | nM | 9.0 | In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit ... | 11844703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11844703 | 10.1016/s0960-894x(01)00841-1 | Substance-K receptor | 2 |
Data from ChEMBL 36 via Core Engine