Compound Detail
CHEMBL3892860
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Basic Information
| ChEMBL ID | CHEMBL3892860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IFTRBLAGXSKZKM-SNAWJCMRSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
489.6
MW (Da)
5.51
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.33
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.7 | 4.545 | 19900.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 19900.0 | nM | 4.7 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 41000.0 | nM | 4.39 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 27541357 |
| Histone deacetylase 6 | IC50 | = | 45000.0 | nM | 4.35 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... | 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 | Histone deacetylase 6 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine