Compound Detail
CHEMBL27003
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
NC(=O)CN1CCC[C@H](OCc2cc(C(F)(F)F)cc(C(F)(F)F)c2)[C@@H]1c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL27003 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SUZSWSSXVHSRLT-ICSRJNTNSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
460.4
MW (Da)
4.93
ALogP
3
HBA
1
HBD
55.6
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.0 | 8.9175 | 1.0 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 1.0 | nM | 9.0 | Binding affinity towards Neurokinin -1(NK-1) receptor of human by using [125I]- ... | - |
| Substance-P receptor | IC50 | = | 1.3 | nM | 8.89 | Displacement of [125I]- Substance P from human Neurokinin 1 (hNK1) receptor expr... | - |
| Substance-P receptor | IC50 | = | 1.3 | nM | 8.89 | Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expr... | 8709125 |
| Substance-P receptor | IC50 | = | 1.288 | nM | 8.89 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00220-N | Substance-P receptor | 2 |
| - | 10.1016/0960-894X(95)00009-I | Substance-P receptor | 1 |
| - | 10.1016/0960-894X(95)00009-I | Unchecked | 1 |
| - | 10.1016/0960-894X(95)00009-I | No relevant target | 1 |
| 8709125 | 10.1021/jm9506534 | Substance-P receptor | 1 |
| 8709125 | 10.1021/jm9506534 | Unchecked | 1 |
| 8709125 | 10.1021/jm9506534 | Cavia porcellus | 1 |
| 8709125 | 10.1021/jm9506534 | Rattus norvegicus | 1 |
| 8709125 | 10.1021/jm9506534 | Mustela putorius furo | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine