Compound Detail
CHEMBL4460381
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Basic Information
| ChEMBL ID | CHEMBL4460381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZDRDDLAPYKXFRU-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
399.5
MW (Da)
5.19
ALogP
8
HBA
1
HBD
65.5
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Epidermal growth factor receptor CHEMBL203 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Jurkat CHEMBL397 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 6.68 | 6.68 | 210.0 | 1 |
| RS4-11 CHEMBL2366159 | IC50 | 6.44 | 6.44 | 360.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.29 | 5.29 | 5100.0 | 1 |
| Tubulin CHEMBL2094134 | IC50 | 4.75 | 4.75 | 18000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Epidermal growth factor receptor | IC50 | = | 2.5 | nM | 8.6 | Inhibition of wild type EGFR (unknown origin) by bioluminescent ADP-glo kinase a... | 30633509 |
| Jurkat | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against human Jurkat cells after 72 hrs by MTT assay | 30633509 |
| HT-29 | IC50 | = | 210.0 | nM | 6.68 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 30633509 |
| RS4-11 | IC50 | = | 360.0 | nM | 6.44 | Antiproliferative activity against human RS4:11 cells after 72 hrs by MTT assay | 30633509 |
| HeLa | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human HeLa cells after 72 hrs by MTT assay | 30633509 |
| A549 | IC50 | = | 5100.0 | nM | 5.29 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 30633509 |
| Tubulin | IC50 | = | 18000.0 | nM | 4.75 | Inhibition of bovine brain tubulin polymerization after 20 mins | 30633509 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30633509 | 10.1021/acs.jmedchem.8b01391 | Tubulin | 2 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | Vascular endothelial growth factor receptor 2 | 1 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | Epidermal growth factor receptor | 1 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | RS4-11 | 1 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | Jurkat | 1 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | HT-29 | 1 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | HeLa | 1 |
| 30633509 | 10.1021/acs.jmedchem.8b01391 | A549 | 1 |
Data from ChEMBL 36 via Core Engine