Compound Detail
CHEMBL4457617
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Basic Information
| ChEMBL ID | CHEMBL4457617 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IRPDBEFADZQZBZ-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
459.9
MW (Da)
4.28
ALogP
9
HBA
4
HBD
126.2
PSA (Ų)
0.18
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| MOLT-4 CHEMBL614177 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
| HEL CHEMBL613888 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.21 | 6.21 | 620.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 3.0 | nM | 8.52 | Inhibition of HDAC in human HeLa nuclear extract using Boc-Lys(acetyl)-AMC as su... | 30901208 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of recombinant human JAK2 using Ulight-CAGAGAIETDKEYYTVKD as substrat... | 30901208 |
| Jurkat | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human Jurkat cells assessed as reduction in c... | 30901208 |
| MOLT-4 | IC50 | = | 170.0 | nM | 6.77 | Antiproliferative activity against human MOLT4 cells assessed as reduction in ce... | 30901208 |
| HEL | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against HEL cells harboring JAK2 V617F mutant assesse... | 30901208 |
| K562 | IC50 | = | 620.0 | nM | 6.21 | 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 | Histone deacetylase | 2 |
| 30901208 | 10.1021/acs.jmedchem.8b01597 | Tyrosine-protein kinase JAK2 | 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