Compound Detail
CHEMBL47070
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COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)COc1ccc(-n2ccnc2)cc1)C(C)=O
Basic Information
| ChEMBL ID | CHEMBL47070 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PMULXNMITWTMFV-AREMUKBSSA-N |
1
Targets
1
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names
Molecular Properties
551.6
MW (Da)
4.52
ALogP
6
HBA
2
HBD
101.5
PSA (Ų)
0.24
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 9.32
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.32 | 9.32 | 0.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 14.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.48 | nM | 9.32 | In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor ... | 11425527 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425527 | 10.1016/s0960-894x(01)00250-5 | Canis familiaris | 2 |
| 11425527 | 10.1016/s0960-894x(01)00250-5 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine