Compound Detail
CHEMBL42407
LANEPITANT 🧪 Phase II
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
🧪 Phase II
COc1ccccc1CN(C[C@@H](Cc1c[nH]c2ccccc12)NC(=O)CN1CCC(N2CCCCC2)CC1)C(C)=O
Basic Information
| ChEMBL ID | CHEMBL42407 |
| Name | LANEPITANT |
| Phase | Phase II |
| Structure Type | MOL |
| InChI Key | CVXJAPZTZWLRBP-MUUNZHRXSA-N |
4
Targets
7
Activities
3
Assay Types
2
PK Parameters
6
Publications
1
Known Names
Molecular Properties
559.8
MW (Da)
4.20
ALogP
5
HBA
2
HBD
80.9
PSA (Ų)
0.37
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Chirality | Single Enantiomer |
Activity Summary
Kd 3 meas. best 9.4
IC50 2 meas. best 9.82
Ki 2 meas. best 8.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Substance-P receptor CHEMBL249 | IC50 | 9.82 | 9.73 | 0.1 | 2 |
| Substance-P receptor CHEMBL249 | Kd | 9.4 | 9.4 | 0.4 | 1 |
| U11 MG CHEMBL615020 | Ki | 8.89 | 8.575 | 1.3 | 2 |
| Neuromedin-K receptor CHEMBL3154 | Kd | 4.7 | 4.7 | 19952.6 | 1 |
| Substance-K receptor CHEMBL3433 | Kd | 4.7 | 4.7 | 19952.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Cmax | 302.0 | - | Canis lupus familiaris |
| F | 9.0 | % | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Substance-P receptor | IC50 | = | 0.15 | nM | 9.82 | Inhibitory activity against Tachykinin receptor 1 in human IM-9 cells using [125... | 8576917 |
| Substance-P receptor | IC50 | = | 0.23 | nM | 9.64 | In vitro inhibition of binding of [125I]Bolton-Hunter SP to Tachykinin receptor ... | 11425527 |
| Substance-P receptor | Kd | = | 0.3981 | nM | 9.4 | Inhibition of substance P induced contraction of rabbit vena ceva (RVC) tissue e... | 8576917 |
| U11 MG | Ki | = | 1.3 | nM | 8.89 | In vitro inhibitory activity against P induced phosphatidyl inositol turnover in... | 8576917 |
| U11 MG | Ki | = | 5.5 | nM | 8.26 | In vitro inhibitory activity against P induced IL-6 secretion in U-373 MG Astroc... | 8576917 |
| Substance-K receptor | Kd | = | 19952.62 | nM | 4.7 | Inhibition of neurokinin A induced contraction of rabbit pulmonary artery (RPA) ... | 8576917 |
| Neuromedin-K receptor | Kd | = | 19952.62 | nM | 4.7 | Inhibition of neurokinin B induced contraction of rat portal vein (RPV) tissue e... | 8576917 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11425527 | 10.1016/s0960-894x(01)00250-5 | Canis familiaris | 2 |
| 8576917 | 10.1021/jm950616c | Substance-P receptor | 2 |
| 8576917 | 10.1021/jm950616c | U11 MG | 2 |
| 11425527 | 10.1016/s0960-894x(01)00250-5 | Substance-P receptor | 1 |
| 8576917 | 10.1021/jm950616c | Substance-K receptor | 1 |
| 8576917 | 10.1021/jm950616c | Neuromedin-K receptor | 1 |
Data from ChEMBL 36 via Core Engine