Compound Detail
CHEMBL169002
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OCCO/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 | CHEMBL169002 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IZLWIMJQGROQDC-OJZPPULMSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
707.5
MW (Da)
8.07
ALogP
6
HBA
2
HBD
74.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 7.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-K receptor CHEMBL2327 | Ki | 7.85 | 7.85 | 14.0 | 1 |
| Substance-P receptor CHEMBL249 | Ki | 7.7 | 7.7 | 20.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-K receptor | Ki | = | 14.0 | nM | 7.85 | Binding affinity against recombinant human tachykinin receptor 2 in CHO cells us... | 11859013 |
| Substance-P receptor | Ki | = | 20.0 | nM | 7.7 | Binding affinity against recombinant human tachykinin receptor 1 in CHO cells us... | 11859013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11859013 | 10.1016/s0960-894x(02)00027-6 | Substance-P receptor | 1 |
| 11859013 | 10.1016/s0960-894x(02)00027-6 | Substance-K receptor | 1 |
Data from ChEMBL 36 via Core Engine