Compound Detail
CHEMBL476601
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Basic Information
| ChEMBL ID | CHEMBL476601 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SSMQVHZAPAULLU-ZPUQHVIOSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
372.0
MW (Da)
4.69
ALogP
3
HBA
0
HBD
43.4
PSA (Ų)
0.73
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.78
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 4.78 | 4.78 | 16800.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.61 | 4.61 | 24500.0 | 1 |
| BGC-823 CHEMBL614526 | IC50 | 4.51 | 4.51 | 30900.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 4.46 | 4.46 | 34300.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.23 | 4.23 | 58800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 16800.0 | nM | 4.78 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 19243951 |
| HL-60 | IC50 | = | 24500.0 | nM | 4.61 | Cytotoxicity against human HL60 cells after 72 hrs by MTT assay | 19243951 |
| BGC-823 | IC50 | = | 30900.0 | nM | 4.51 | Cytotoxicity against human BGC823 cells after 72 hrs by MTT assay | 19243951 |
| PC-3 | IC50 | = | 34300.0 | nM | 4.46 | Cytotoxicity against human PC3 cells after 72 hrs by MTT assay | 19243951 |
| NON-PROTEIN TARGET | IC50 | = | 58800.0 | nM | 4.23 | Cytotoxicity against human LS 174T cells after 72 hrs by MTT assay | 19243951 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19243951 | 10.1016/j.bmc.2008.10.044 | BGC-823 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | HL-60 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | NON-PROTEIN TARGET | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | PC-3 | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | HeLa | 1 |
| 19243951 | 10.1016/j.bmc.2008.10.044 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine