Compound Detail
CHEMBL4443083
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Basic Information
| ChEMBL ID | CHEMBL4443083 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PKZTZUDXXPWWCK-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
391.5
MW (Da)
4.57
ALogP
5
HBA
0
HBD
48.0
PSA (Ų)
0.61
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.3
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.3 | 5.3 | 5000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.16 | 5.16 | 7000.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.09 | 5.09 | 8100.0 | 1 |
| Huh-7 CHEMBL614039 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| SNU-475 CHEMBL1075586 | IC50 | 4.72 | 4.72 | 19100.0 | 1 |
| Mahlavu CHEMBL4296473 | IC50 | 4.46 | 4.46 | 35000.0 | 1 |
| Hep 3B2 CHEMBL4296437 | IC50 | 4.35 | 4.35 | 45000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 5000.0 | nM | 5.3 | Cytotoxicity against human FOCUS cells after 72 hrs by SRB assay | 30716712 |
| MCF7 | IC50 | = | 7000.0 | nM | 5.16 | Cytotoxicity against human MCF7 cells after 72 hrs by SRB assay | 30716712 |
| HCT-116 | IC50 | = | 8100.0 | nM | 5.09 | Cytotoxicity against human HCT116 cells after 72 hrs by SRB assay | 30716712 |
| Huh-7 | IC50 | = | 12000.0 | nM | 4.92 | Cytotoxicity against human HuH7 cells after 72 hrs by SRB assay | 30716712 |
| SNU-475 | IC50 | = | 19100.0 | nM | 4.72 | Cytotoxicity against human SNU475 cells after 72 hrs by SRB assay | 30716712 |
| Mahlavu | IC50 | = | 35000.0 | nM | 4.46 | Cytotoxicity against human Mahlavu cells after 72 hrs by SRB assay | 30716712 |
| Hep 3B2 | IC50 | = | 45000.0 | nM | 4.35 | Cytotoxicity against human Hep3B cells after 72 hrs by SRB assay | 30716712 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30716712 | 10.1016/j.ejmech.2019.01.056 | Huh-7 | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | Mahlavu | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | MCF7 | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | HCT-116 | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | Hep 3B2 | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | HepG2 | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | SNU-475 | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | Unchecked | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | MCF-12A | 1 |
| 30716712 | 10.1016/j.ejmech.2019.01.056 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine