Compound Detail
CHEMBL1201933
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CC(C)Oc1cccc(CC(=O)N2CCCC(CCN3CCC4(CC3)OCc3ccccc34)(c3ccc(Cl)c(Cl)c3)C2)c1.O=C(O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1201933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PCTSRXVLMVHSRL-UHFFFAOYSA-N |
| Parent Compound | CHEMBL289091 |
| Active Moiety | CHEMBL289091 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
621.6
MW (Da)
7.80
ALogP
4
HBA
0
HBD
42.0
PSA (Ų)
0.26
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL3942 | IC50 | 7.8 | 7.8 | 16.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 16.0 | nM | 7.8 | Neurokinin (NK1) receptor antagonistic activity was evaluated. | 9873386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9873386 | 10.1016/s0960-894x(98)00260-1 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine