Compound Detail
CHEMBL98811
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FC(F)(F)c1cc(CO[C@H]2CCCN(Cc3n[nH]c(S)n3)[C@H]2c2ccccc2)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL98811 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QRWUPVKNUBTJJH-ICSRJNTNSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
6.05
ALogP
5
HBA
2
HBD
54.0
PSA (Ų)
0.31
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.8 | nM | 9.1 | Displacement of [125 I]-Tyr8 SP from the cloned human Tachykinin receptor 1 expr... | 8709125 |
| Substance-P receptor | IC50 | = | 0.7943 | nM | 9.1 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8709125 | 10.1021/jm9506534 | Substance-P receptor | 1 |
| 8709125 | 10.1021/jm9506534 | Unchecked | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine