Compound Detail
CHEMBL4099548
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Basic Information
| ChEMBL ID | CHEMBL4099548 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VUGBCNDQBBUBRP-UHFFFAOYSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
302.3
MW (Da)
3.02
ALogP
5
HBA
2
HBD
79.9
PSA (Ų)
0.76
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.23 | 4.23 | 58884.4 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 59400.0 | nM | 4.23 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28117202 |
| HepG2 | IC50 | = | 58884.37 | nM | 4.23 | Cytotoxicity against human HepG2 cells assessed as reduction in cell viability a... | 28117202 |
| HepG2 | IC50 | = | 59400.0 | nM | 4.23 | Antiproliferative activity against human HepG2 cells assessed as reduction in ce... | 31238183 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28117202 | 10.1016/j.bmcl.2016.12.076 | HepG2 | 2 |
| 28117202 | 10.1016/j.bmcl.2016.12.076 | A549 | 1 |
| 28117202 | 10.1016/j.bmcl.2016.12.076 | Unchecked | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | CDK2/Cyclin A2 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | CDK9/cyclin T1 | 1 |
| 31238183 | 10.1016/j.ejmech.2019.06.024 | HepG2 | 1 |
Data from ChEMBL 36 via Core Engine