Compound Detail
CHEMBL3943650
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Basic Information
| ChEMBL ID | CHEMBL3943650 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JJALYRAJTLHVBW-VOTSOKGWSA-N |
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
517.6
MW (Da)
6.29
ALogP
7
HBA
2
HBD
102.8
PSA (Ų)
0.25
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.09 | 4.765 | 8040.0 | 4 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 8040.0 | nM | 5.09 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 27541357 |
| Histone deacetylase 6 | IC50 | = | 10000.0 | nM | 5.0 | Inhibition of full length human recombinant N-terminal GST-tagged HDAC6 (1 to 12... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 17100.0 | nM | 4.77 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 22800.0 | nM | 4.64 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 27700.0 | nM | 4.56 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 4 |
| 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