Compound Detail
CHEMBL3981879
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Basic Information
| ChEMBL ID | CHEMBL3981879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KKGVVDLVENHUIP-OWOJBTEDSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
461.5
MW (Da)
4.73
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.42
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.27 | 4.27 | 53500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of JAK2 (unknown origin) preincubated for 20 mins followed by [33P]AT... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 53500.0 | nM | 4.27 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 2 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 1 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine