Compound Detail
CHEMBL56038
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NC(=O)CN[C@H](COCc1cc(C(F)(F)F)cc(C(F)(F)F)c1)C(c1ccccc1)c1ccccc1
Basic Information
| ChEMBL ID | CHEMBL56038 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MWKJCJFYJWIFLL-JOCHJYFZSA-N |
2
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
510.5
MW (Da)
5.52
ALogP
3
HBA
2
HBD
64.3
PSA (Ų)
0.35
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 9.28
Ki 1 meas. best 9.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.28 | 9.28 | 0.5 | 2 |
| Substance-P receptor CHEMBL249 | Ki | 9.05 | 9.05 | 0.9 | 1 |
| Voltage-gated L-type calcium channel CHEMBL2095229 | IC50 | 5.78 | 5.78 | 1670.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.53 | nM | 9.28 | Binding affinity towards human Tachykinin receptor 1 expressed in CHO cells by t... | - |
| Substance-P receptor | IC50 | = | 0.5248 | nM | 9.28 | Binding affinity was measured against the Tachykinin receptor 1 in CHO-expressed... | 9733486 |
| Substance-P receptor | Ki | = | 0.9 | nM | 9.05 | Binding affinity towards Tachykinin receptor 1 in CHO cells using [3H]-Sar SP as... | 11055349 |
| Voltage-gated L-type calcium channel | IC50 | = | 1670.0 | nM | 5.78 | Antagonistic activity at L-type calcium channel by displacement of [3H]diltiazem... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11055349 | 10.1016/s0960-894x(00)00463-7 | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(01)80531-X | Substance-P receptor | 1 |
| - | 10.1016/S0960-894X(01)80531-X | Voltage-gated L-type calcium channel | 1 |
| 9733486 | 10.1021/jm9700171 | Substance-P receptor | 1 |
Data from ChEMBL 36 via Core Engine