Compound Detail
CHEMBL4294155
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Basic Information
| ChEMBL ID | CHEMBL4294155 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISOCDPQFIXDIMS-QHCPKHFHSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
444.5
MW (Da)
3.41
ALogP
7
HBA
3
HBD
91.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 8.7 | 8.7 | 2.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.13 | 5.13 | 7340.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.01 | 5.01 | 9670.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.83 | 4.83 | 14900.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.57 | 4.57 | 27200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase JAK2 | IC50 | = | 2.0 | nM | 8.7 | Inhibition of GST tagged JAK2 (unknown origin) expressed in insect cells | 19295546 |
| HCT-116 | IC50 | = | 7340.0 | nM | 5.13 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 30243158 |
| MDA-MB-231 | IC50 | = | 9670.0 | nM | 5.01 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 30243158 |
| PC-3 | IC50 | = | 14900.0 | nM | 4.83 | Antiproliferative activity against human PC3 cells after 72 hrs by MTT assay | 30243158 |
| MCF7 | IC50 | = | 27200.0 | nM | 4.57 | Antiproliferative activity against human MCF7 cells after 72 hrs by MTT assay | 30243158 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.6019/CHEMBL4689842 | HEK-293T | 346 |
| - | 10.6019/CHEMBL4689842 | Fibroblast | 342 |
| - | 10.6019/CHEMBL4689842 | U2OS | 341 |
| - | 10.6019/CHEMBL5724558 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5674860 | Colon cancer organoid | 12 |
| - | 10.6019/CHEMBL5608141 | Colon cancer organoid | 6 |
| 33691794 | 10.1186/s13148-021-01037-1 | A549 | 4 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 15 | 3 |
| 19295546 | 10.1038/leu.2009.50 | Unchecked | 3 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 1 | 2 |
| - | 10.6019/CHEMBL5209684 | MAP/microtubule affinity-regulating kinase 3 | 2 |
| - | 10.6019/CHEMBL5209684 | MAP/microtubule affinity-regulating kinase 4 | 2 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 13 | 2 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 14 | 2 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 10 | 2 |
| - | 10.6019/CHEMBL4808148 | Histone deacetylase 6 | 2 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 8 | 2 |
| - | 10.6019/CHEMBL5209684 | Mitogen-activated protein kinase 9 | 2 |
| - | 10.6019/CHEMBL4495565 | SARS-CoV-2 | 2 |
| - | 10.6019/CHEMBL5060014 | Tyrosine-protein kinase ABL1 | 1 |
Data from ChEMBL 36 via Core Engine