Compound Detail
CHEMBL435324
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O=C1CCC(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@H](Cc2ccccc2)CN1
Basic Information
| ChEMBL ID | CHEMBL435324 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PRRYSNSLFNBYDL-IGBKUBFESA-N |
2
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
565.7
MW (Da)
2.56
ALogP
4
HBA
5
HBD
132.2
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 8.7
Kd 1 meas. best 8.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 8.7 | 8.7 | 2.0 | 5 |
| Substance-K receptor CHEMBL3433 | Kd | 8.3 | 8.3 | 5.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 1.995 | nM | 8.7 | Displacement of [125I]NKA from human Tachykinin receptor 2 expressed in CHO cell... | 11844703 |
| Substance-K receptor | Ki | = | 1.995 | nM | 8.7 | Binding affinity towards Tachykinin receptor 2 | 11063600 |
| Substance-K receptor | Ki | = | 1.995 | nM | 8.7 | Compound was tested for it's binding affinity against human Tachykinin receptor ... | 12270180 |
| Substance-K receptor | Ki | = | 1.995 | nM | 8.7 | Inhibitory affinity constant (pKi) against tachykinin receptor 2 (NK-2R) using h... | 12139452 |
| Substance-K receptor | Ki | = | 1.995 | nM | 8.7 | Displacement of [125I]neurokinin A from human NK2 receptor expressed in CHOK1 ce... | 15615542 |
| Substance-K receptor | Kd | = | 5.012 | nM | 8.3 | In vitro functional activity towards Neurokinin NK2 receptor on isolated rabbit ... | 11844703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12139452 | 10.1021/jm011127h | Substance-K receptor | 29 |
| 11063600 | 10.1021/jm0010217 | Substance-K receptor | 11 |
| 15615542 | 10.1021/jm040832y | Substance-K receptor | 3 |
| 11844703 | 10.1016/s0960-894x(01)00841-1 | Substance-K receptor | 2 |
| 12270180 | 10.1016/s0960-894x(02)00539-5 | Substance-K receptor | 2 |
| 11063600 | 10.1021/jm0010217 | Substance-P receptor | 1 |
| 11063600 | 10.1021/jm0010217 | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine