Compound Detail
CHEMBL420543
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O=C(CCCN1CCOCC1)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)CCc1cc(C(F)(F)F)cc(C(F)(F)F)c1
Basic Information
| ChEMBL ID | CHEMBL420543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXCRAIPNQOAOGF-VWLOTQADSA-N |
1
Targets
4
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
583.6
MW (Da)
5.55
ALogP
4
HBA
2
HBD
74.4
PSA (Ų)
0.29
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.77 | 9.5025 | 0.2 | 4 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.17 | nM | 9.77 | Binding affinity against human Tachykinin receptor 1 expressed in CHO cells was ... | 7535362 |
| Substance-P receptor | IC50 | = | 0.1698 | nM | 9.77 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
| Substance-P receptor | IC50 | = | 0.24 | nM | 9.62 | Binding affinity against wild type human Tachykinin receptor 1 expressed in CHO ... | 7535362 |
| Substance-P receptor | IC50 | = | 1.4 | nM | 8.85 | Binding affinity against Gln165Ala mutant type human Tachykinin receptor 1 expre... | 7535362 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7535362 | 10.1021/jm00006a012 | Substance-P receptor | 4 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine