Compound Detail
CHEMBL4581017
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Basic Information
| ChEMBL ID | CHEMBL4581017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOHJZTVFTMYANI-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
481.4
MW (Da)
4.77
ALogP
8
HBA
4
HBD
117.0
PSA (Ų)
0.13
QED
0
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.39
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
| HEL CHEMBL613888 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.32 | 6.32 | 480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 41.0 | nM | 7.39 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... | 30901208 |
| MOLT-4 | IC50 | = | 240.0 | nM | 6.62 | Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... | 30901208 |
| HEL | IC50 | = | 420.0 | nM | 6.38 | Antiproliferative activity against HEL cells harboring JAK2 V617F mutant assesse... | 30901208 |
| K562 | IC50 | = | 480.0 | nM | 6.32 | Antiproliferative activity against human K562 cells assessed as reduction in cel... | 30901208 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Tyrosine-protein kinase JAK2 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Histone deacetylase | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | HEL | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | K562 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | MOLT-4 | 1 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine