Compound Detail
CHEMBL104728
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Basic Information
| ChEMBL ID | CHEMBL104728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ACZBCHAUHNAVHQ-GHRIWEEISA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
262.4
MW (Da)
4.60
ALogP
1
HBA
0
HBD
17.1
PSA (Ų)
0.54
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 4.82
EC50 3 meas. best 6.76
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 6.76 | 6.62 | 172.0 | 2 |
| P388 CHEMBL389 | IC50 | 4.82 | 4.82 | 15200.0 | 1 |
| Nuclear factor NF-kappa-B complex CHEMBL2094258 | EC50 | 4.6 | 4.6 | 24939.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.44 | 4.44 | 36200.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.37 | 4.37 | 43200.0 | 1 |
| L1210 CHEMBL386 | IC50 | 4.21 | 4.21 | 61200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 172.0 | nM | 6.76 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Confirmation HTS to Identify Acti... | - |
| Unchecked | EC50 | = | 328.0 | nM | 6.48 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS to Identify Activato... | - |
| P388 | IC50 | = | 15200.0 | nM | 4.82 | Inhibitory activity against Murine P388 cells | 12086496 |
| Nuclear factor NF-kappa-B complex | EC50 | = | 24939.0 | nM | 4.6 | PUBCHEM_BIOASSAY: Name: High Throughput Screen to Identify Compounds that increa... | - |
| NON-PROTEIN TARGET | IC50 | = | 36200.0 | nM | 4.44 | Inhibitory concentration against proliferation of human Molt 4/C8 cells | 12086496 |
| CCRF-CEM | IC50 | = | 43200.0 | nM | 4.37 | Inhibitory concentration against CEM T-lymphocytes | 12086496 |
| L1210 | IC50 | = | 61200.0 | nM | 4.21 | Inhibitory activity against L1210 leukemia cells | 12086496 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12086496 | 10.1021/jm010559p | P388 | 1 |
| 12086496 | 10.1021/jm010559p | L1210 | 1 |
| 12086496 | 10.1021/jm010559p | NON-PROTEIN TARGET | 1 |
| 12086496 | 10.1021/jm010559p | CCRF-CEM | 1 |
| 12086496 | 10.1021/jm010559p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine