Compound Detail
CHEMBL5081949
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Basic Information
| ChEMBL ID | CHEMBL5081949 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PGIDBBANGQFOTH-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
436.4
MW (Da)
4.90
ALogP
4
HBA
0
HBD
46.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 6.58 | 6.58 | 260.0 | 1 |
| A549 CHEMBL392 | IC50 | 6.43 | 6.43 | 370.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| HeLa CHEMBL399 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| HFF-1 CHEMBL4296427 | IC50 | 6.1 | 6.1 | 790.0 | 1 |
| Fibroblast CHEMBL5314315 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 260.0 | nM | 6.58 | Cytotoxicity against human MDA-MB-231 cells assessed as reduction in cell viabil... | 34416378 |
| A549 | IC50 | = | 370.0 | nM | 6.43 | Cytotoxicity against human A549 cells assessed as reduction in cell viability | 34416378 |
| HeLa | IC50 | = | 430.0 | nM | 6.37 | Cytotoxicity against human HeLa cells assessed as reduction in cell viability | 34416378 |
| HCT-116 | IC50 | = | 430.0 | nM | 6.37 | Cytotoxicity against human HCT-116 cells assessed as reduction in cell viability | 34416378 |
| HFF-1 | IC50 | = | 790.0 | nM | 6.1 | Cytotoxicity against human HFF-1 cells assessed as reduction in cell viability | 34416378 |
| Fibroblast | IC50 | = | 1400.0 | nM | 5.85 | Cytotoxicity against human fibroblasts assessed as reduction in cell viability | 34416378 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34416378 | 10.1016/j.bmcl.2021.128327 | A549 | 5 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | ADMET | 4 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | Tubulin | 3 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | HeLa | 1 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | HCT-116 | 1 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | MDA-MB-231 | 1 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | HFF-1 | 1 |
| 34416378 | 10.1016/j.bmcl.2021.128327 | Fibroblast | 1 |
Data from ChEMBL 36 via Core Engine