Compound Detail
CHEMBL1449040
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Basic Information
| ChEMBL ID | CHEMBL1449040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NJMFPIVCPGHDRJ-UHFFFAOYSA-N |
2
Targets
5
Activities
2
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
396.9
MW (Da)
0.92
ALogP
5
HBA
4
HBD
116.4
PSA (Ų)
0.32
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.7
IC50 2 meas. best 4.63
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 5.7 | 5.5767 | 1995.0 | 3 |
| Unchecked CHEMBL612545 | IC50 | 4.63 | 4.63 | 23380.0 | 1 |
| Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706 | IC50 | 4.57 | 4.57 | 27019.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 1995.0 | nM | 5.7 | PUBCHEM_BIOASSAY: Luminescence Cell-Based/Microorganism Dose Confirmation HTS to... | - |
| Unchecked | EC50 | = | 2674.0 | nM | 5.57 | PUBCHEM_BIOASSAY: Fluorescence Cell-Based Secondary Assay for toxicity in mammal... | - |
| Unchecked | EC50 | = | 3479.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Luminescence Cell-Based Dose Response HTS Screen to Identify C... | - |
| Unchecked | IC50 | = | 23380.0 | nM | 4.63 | PubChem BioAssay. QFRET-based biochemical high throughput dose response assay to... | - |
| Disintegrin and metalloproteinase domain-containing protein 17 | IC50 | = | 27019.0 | nM | 4.57 | PubChem BioAssay. Counterscreen for exosite inhibitors of ADAM10: QFRET-based bi... | - |
Data from ChEMBL 36 via Core Engine