Compound Detail
CHEMBL4243347
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Basic Information
| ChEMBL ID | CHEMBL4243347 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRZVXNUCPMPFGQ-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
462.5
MW (Da)
3.88
ALogP
7
HBA
6
HBD
160.7
PSA (Ų)
0.11
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 9.7 | 9.7 | 0.2 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.02 | 9.02 | 1.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.93 | 4.93 | 11800.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 4.84 | 4.84 | 14400.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.81 | 4.81 | 15600.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 0.2 | nM | 9.7 | Inhibition of human HDAC6 using p53 (379 to 382 residues) derived fluorogenic pe... | 29945795 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.96 | nM | 9.02 | Inhibition of human JAK2 using poly[Glu:Tyr] (4:1) as substrate in presence of [... | 29945795 |
| Histone deacetylase 1 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human HDAC1 using p53 (379 to 382 residues) derived fluorogenic pe... | 29945795 |
| MDA-MB-231 | IC50 | = | 11800.0 | nM | 4.93 | Antiproliferative activity against human MDA-MB-231 cells | 29945795 |
| HCT-116 | IC50 | = | 14400.0 | nM | 4.84 | Antiproliferative activity against human HCT116 cells | 29945795 |
| MCF7 | IC50 | = | 15600.0 | nM | 4.81 | Antiproliferative activity against human MCF7 cells | 29945795 |
| PC-3 | IC50 | = | 20100.0 | nM | 4.7 | Antiproliferative activity against human PC3 cells | 29945795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29945795 | 10.1016/j.bmcl.2018.06.037 | Histone deacetylase 6 | 1 |
| 29945795 | 10.1016/j.bmcl.2018.06.037 | Histone deacetylase 1 | 1 |
| 29945795 | 10.1016/j.bmcl.2018.06.037 | Tyrosine-protein kinase JAK2 | 1 |
| 29945795 | 10.1016/j.bmcl.2018.06.037 | MDA-MB-231 | 1 |
| 29945795 | 10.1016/j.bmcl.2018.06.037 | HCT-116 | 1 |
| 29945795 | 10.1016/j.bmcl.2018.06.037 | PC-3 | 1 |
| 29945795 | 10.1016/j.bmcl.2018.06.037 | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine