Compound Detail
CHEMBL3685692
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Basic Information
| ChEMBL ID | CHEMBL3685692 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FIJKJYNYFHYOLF-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
300.4
MW (Da)
1.68
ALogP
6
HBA
3
HBD
82.9
PSA (Ų)
0.67
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin-linked protein kinase CHEMBL5247 | IC50 | 6.72 | 6.72 | 190.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.1 | 5.1 | 7900.0 | 1 |
| RAW264.7 CHEMBL612557 | IC50 | 4.79 | 4.79 | 16100.0 | 1 |
| HUVEC CHEMBL613979 | IC50 | 4.79 | 4.79 | 16200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.66 | 4.66 | 22112.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin-linked protein kinase | IC50 | = | 190.0 | nM | 6.72 | Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... | - |
| Integrin-linked protein kinase | IC50 | = | 190.0 | nM | 6.72 | In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... | - |
| NON-PROTEIN TARGET | IC50 | = | 7900.0 | nM | 5.1 | Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... | - |
| RAW264.7 | IC50 | = | 16100.0 | nM | 4.79 | Antiinflammatory activity in LPS/IFN-gamma-stimulated Balb/c mouse RAW264.7 cell... | - |
| HUVEC | IC50 | = | 16200.0 | nM | 4.79 | Antiinflammatory activity in HUVEC assessed as inhibition of TNFalpha-induced MC... | - |
| ADMET | IC50 | = | 22112.0 | nM | 4.66 | Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... | - |
Data from ChEMBL 36 via Core Engine