Compound Detail
CHEMBL287454
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CO/N=C(/COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
Basic Information
| ChEMBL ID | CHEMBL287454 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ORMFBQJKAWHTKC-VPSBLXEASA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
677.5
MW (Da)
8.71
ALogP
5
HBA
1
HBD
54.3
PSA (Ų)
0.13
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 7.68 | 7.68 | 21.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.6 | 7.6 | 25.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 21.0 | nM | 7.68 | Tested for binding affinity of compound against Tachykinin receptor 2 | 11755340 |
| Substance-P receptor | Ki | = | 25.0 | nM | 7.6 | Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as... | 11055349 |
| Substance-P receptor | Ki | = | 25.0 | nM | 7.6 | Binding affinity against recombinant human tachykinin receptor 1 in CHO cells us... | 11859013 |
| Substance-P receptor | Ki | = | 25.0 | nM | 7.6 | Tested for binding affinity of compound against Tachykinin receptor 1 | 11755340 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055349 | 10.1016/s0960-894x(00)00463-7 | Substance-P receptor | 1 |
| 11055349 | 10.1016/s0960-894x(00)00463-7 | Substance-K receptor | 1 |
| 11859013 | 10.1016/s0960-894x(02)00027-6 | Substance-P receptor | 1 |
| 11859013 | 10.1016/s0960-894x(02)00027-6 | Substance-K receptor | 1 |
| 11755340 | 10.1016/s0960-894x(01)00709-0 | Substance-P receptor | 1 |
| 11755340 | 10.1016/s0960-894x(01)00709-0 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine