Compound Detail
CHEMBL1331514
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Basic Information
| ChEMBL ID | CHEMBL1331514 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JNNBWVXYAIQVMD-UHFFFAOYSA-N |
4
Targets
8
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
343.4
MW (Da)
3.91
ALogP
5
HBA
1
HBD
68.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.22
IC50 2 meas. best 5.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Nucleic Acid CHEMBL345 | EC50 | 6.22 | 6.22 | 600.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.08 | 5.605 | 839.0 | 2 |
| Krueppel-like factor 5 CHEMBL1293249 | IC50 | 5.6 | 5.6 | 2505.0 | 1 |
| BJ CHEMBL614358 | EC50 | 5.18 | 4.9433 | 6586.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.46 | 4.46 | 34651.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Nucleic Acid | EC50 | = | 600.0 | nM | 6.22 | PUBCHEM_BIOASSAY: Luminescent HTS for small molecule inhibitors of MT1-MMP trans... | - |
| Unchecked | EC50 | = | 839.0 | nM | 6.08 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response to Identify Inhibitors o... | - |
| Krueppel-like factor 5 | IC50 | = | 2505.0 | nM | 5.6 | PUBCHEM_BIOASSAY: Luminescence-based dose response cell-based high throughput sc... | - |
| BJ | EC50 | = | 6586.0 | nM | 5.18 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Comp... | - |
| Unchecked | EC50 | = | 7355.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 10180.0 | nM | 4.99 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| BJ | EC50 | = | 21706.0 | nM | 4.66 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Compound... | - |
| Unchecked | IC50 | = | 34651.0 | nM | 4.46 | PUBCHEM_BIOASSAY: Luminescence-based counterscreen assay for KLF5 inhibitors: do... | - |
Data from ChEMBL 36 via Core Engine