Compound Detail
CHEMBL3685729
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Basic Information
| ChEMBL ID | CHEMBL3685729 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YSHHIEMQIKWERK-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names
Molecular Properties
364.4
MW (Da)
2.78
ALogP
7
HBA
3
HBD
92.1
PSA (Ų)
0.56
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Integrin-linked protein kinase CHEMBL5247 | IC50 | 6.7 | 6.7 | 200.0 | 2 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.99 | 4.99 | 10200.0 | 1 |
| ADMET CHEMBL612558 | IC50 | 4.6 | 4.6 | 25000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Integrin-linked protein kinase | IC50 | = | 200.0 | nM | 6.7 | Inhibition of full-length recombinant human GST-tagged ILK1 expressed in baculov... | - |
| Integrin-linked protein kinase | IC50 | = | 200.0 | nM | 6.7 | In Vitro Ezyme Assay: 5 uL of each compound dilution were robotically pipetted t... | - |
| NON-PROTEIN TARGET | IC50 | = | 10200.0 | nM | 4.99 | Antiinflammatory activity in ConA-stimulated Balb/c mouse primary splenocytes as... | - |
| ADMET | IC50 | = | 25000.0 | nM | 4.6 | Cytotoxicity against ConA-stimulated Balb/c mouse primary splenocytes assessed a... | - |
Data from ChEMBL 36 via Core Engine