Compound Detail
CHEMBL1335321
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Basic Information
| ChEMBL ID | CHEMBL1335321 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AQIKOKBNQYFVEG-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
360.4
MW (Da)
4.43
ALogP
5
HBA
2
HBD
93.2
PSA (Ų)
0.56
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.87
EC50 1 meas. best 4.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 CHEMBL2219 | IC50 | 5.87 | 5.87 | 1340.0 | 1 |
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.53 | 5.53 | 2923.6 | 1 |
| Unchecked CHEMBL612545 | EC50 | 4.88 | 4.88 | 13197.0 | 1 |
| Troponin, cardiac muscle CHEMBL2095202 | IC50 | 4.32 | 4.32 | 47480.0 | 1 |
| Heat shock 70 kDa protein 1A CHEMBL5460 | IC50 | 4.13 | 4.13 | 73300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein phosphatase non-receptor type 7 | IC50 | = | 1340.0 | nM | 5.87 | PUBCHEM_BIOASSAY: MOA HePTP Fluorescent secondary assay for identification of re... | - |
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2923.61 | nM | 5.53 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Unchecked | EC50 | = | 13197.0 | nM | 4.88 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
| Troponin, cardiac muscle | IC50 | = | 47480.0 | nM | 4.32 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
| Heat shock 70 kDa protein 1A | IC50 | = | 73300.0 | nM | 4.13 | PUBCHEM_BIOASSAY: High Throughput Screening Assay for Hsp70 Inhibitors. (Class o... | - |
Data from ChEMBL 36 via Core Engine