Compound Detail
CHEMBL1309229
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Basic Information
| ChEMBL ID | CHEMBL1309229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NNOAPUXFPZEYGB-UHFFFAOYSA-N |
| Parent Compound | CHEMBL1616674 |
| Active Moiety | CHEMBL1616674 |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
216.3
MW (Da)
3.01
ALogP
1
HBA
2
HBD
41.8
PSA (Ų)
0.79
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.74
IC50 1 meas. best 4.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 5.74 | 5.74 | 1815.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.11 | 4.9967 | 7810.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.11 | 4.11 | 76970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 1A | EC50 | = | 1815.0 | nM | 5.74 | PUBCHEM_BIOASSAY: Dose Response assay for agonists of 5-Hydroxytryptamine (Serot... | - |
| Unchecked | EC50 | = | 7810.0 | nM | 5.11 | PUBCHEM_BIOASSAY: A cytotoxicity screen of small molecule inhibitors of the PhoP... | - |
| Unchecked | EC50 | = | 10568.0 | nM | 4.98 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | EC50 | = | 12550.0 | nM | 4.9 | PUBCHEM_BIOASSAY: High Throughput Screen to Identify Compounds that Suppress the... | - |
| Unchecked | IC50 | = | 76970.0 | nM | 4.11 | PUBCHEM_BIOASSAY: A counter screen for small molecule screen for inhibitors of t... | - |
Data from ChEMBL 36 via Core Engine