Compound Detail
CHEMBL1498959
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Basic Information
| ChEMBL ID | CHEMBL1498959 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FVUGNWXCLJWBFP-UHFFFAOYSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
345.4
MW (Da)
4.13
ALogP
5
HBA
1
HBD
64.6
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 5.35
IC50 1 meas. best 4.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BJ CHEMBL614358 | EC50 | 5.35 | 4.9167 | 4434.0 | 3 |
| Unchecked CHEMBL612545 | EC50 | 5.33 | 5.33 | 4690.0 | 1 |
| HT-1080 CHEMBL614580 | EC50 | 4.76 | 4.76 | 17300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.74 | 4.74 | 18400.0 | 1 |
| Nucleic Acid CHEMBL345 | EC50 | 4.63 | 4.63 | 23600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BJ | EC50 | = | 4434.0 | nM | 5.35 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | EC50 | = | 4690.0 | nM | 5.33 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 13131.0 | nM | 4.88 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| HT-1080 | EC50 | = | 17300.0 | nM | 4.76 | PUBCHEM_BIOASSAY: Fluorescent HTS Cytotoxicity/Cell viability assay (HT1080 cell... | - |
| Unchecked | IC50 | = | 18400.0 | nM | 4.74 | PUBCHEM_BIOASSAY: Dose response counterscreen of uHTS chemical inhibitors of T-c... | - |
| Nucleic Acid | EC50 | = | 23600.0 | nM | 4.63 | PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... | - |
| BJ | EC50 | = | 29896.0 | nM | 4.52 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
Data from ChEMBL 36 via Core Engine