Compound Detail
CHEMBL1418095
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Basic Information
| ChEMBL ID | CHEMBL1418095 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XSJVGJUQPNTJSP-UHFFFAOYSA-N |
3
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
374.4
MW (Da)
5.08
ALogP
4
HBA
1
HBD
52.5
PSA (Ų)
0.53
QED
1
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 6.44
IC50 2 meas. best 6.26
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BJ CHEMBL614358 | EC50 | 6.44 | 5.8167 | 365.0 | 3 |
| Orexin/Hypocretin receptor type 1 CHEMBL5113 | IC50 | 6.26 | 6.06 | 553.6 | 2 |
| Unchecked CHEMBL612545 | EC50 | 6.26 | 6.26 | 545.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | EC50 | = | 365.0 | nM | 6.44 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 431.0 | nM | 6.37 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 545.0 | nM | 6.26 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 553.64 | nM | 6.26 | PUBCHEM_BIOASSAY: Homogeneous Time Resolved Fluorescence (HTRF)-based cell-based... | - |
| Orexin/Hypocretin receptor type 1 | IC50 | = | 1383.0 | nM | 5.86 | PUBCHEM_BIOASSAY: Fluorescence-based cell-based high throughput dose response as... | - |
| BJ | EC50 | = | 22754.0 | nM | 4.64 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
Data from ChEMBL 36 via Core Engine