Compound Detail
CHEMBL5618128
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Basic Information
| ChEMBL ID | CHEMBL5618128 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NKRWVHJBZMYDSG-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
5.07
ALogP
8
HBA
5
HBD
137.5
PSA (Ų)
0.13
QED
1
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 9.3 | 9.3 | 0.5 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.5 | 7.5 | 31.9 | 1 |
| A549 CHEMBL392 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| Jurkat CHEMBL397 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 0.5 | nM | 9.3 | Inhibition of JAK2 (unknown origin) | 37875056 |
| Histone deacetylase 1 | IC50 | = | 31.9 | nM | 7.5 | Inhibition of HDAC1 (unknown origin) | 37875056 |
| A549 | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human A549 cells | 37875056 |
| HepG2 | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human HepG2 cells | 37875056 |
| MDA-MB-231 | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human MDA-MB-231 cells | 37875056 |
| Jurkat | IC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human Jurkat cells | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | A549 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HepG2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | MDA-MB-231 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Jurkat | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Tyrosine-protein kinase JAK2 | 1 |
Data from ChEMBL 36 via Core Engine