Compound Detail
CHEMBL5291472
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Basic Information
| ChEMBL ID | CHEMBL5291472 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZMOMHLVVLVGMBV-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
379.5
MW (Da)
3.17
ALogP
7
HBA
2
HBD
74.2
PSA (Ų)
0.71
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.48 | 4.8933 | 3290.0 | 3 |
| JIMT-1 CHEMBL4296443 | IC50 | 5.32 | 5.32 | 4840.0 | 1 |
| U-251 CHEMBL615022 | IC50 | 5.25 | 5.25 | 5610.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 5.19 | 5.19 | 6460.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.09 | 5.09 | 8210.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 2.1 | hr | Mus musculus |
| T1/2 | 4.2 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 3290.0 | nM | 5.48 | Antiproliferative activity against human U87 cells assessed as inhibition of cel... | 36332551 |
| JIMT-1 | IC50 | = | 4840.0 | nM | 5.32 | Antiproliferative activity against human JIMT-1 cells assessed as cell growth in... | 36332551 |
| U-251 | IC50 | = | 5610.0 | nM | 5.25 | Cytotoxicity against human U251 cells assessed as inhibition of cell growth meas... | 36332551 |
| MDA-MB-231 | IC50 | = | 6460.0 | nM | 5.19 | Antiproliferative activity against human MDA-MB-231 cells assessed as cell growt... | 36332551 |
| SK-OV-3 | IC50 | = | 8210.0 | nM | 5.09 | Antiproliferative activity against human SK-OV-3 cells assessed as cell growth i... | 36332551 |
| Unchecked | IC50 | = | 23110.0 | nM | 4.64 | Antiproliferative activity against human HLF1 cells assessed as cell growth inhi... | 36332551 |
| Unchecked | IC50 | = | 27540.0 | nM | 4.56 | Cytotoxicity against human U87 cells assessed as reduction in cell viability mea... | 36332551 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36332551 | 10.1016/j.ejmech.2022.114874 | Unchecked | 23 |
| 36332551 | 10.1016/j.ejmech.2022.114874 | ADMET | 3 |
| 36332551 | 10.1016/j.ejmech.2022.114874 | Transforming acidic coiled-coil-containing protein 3 | 2 |
| 36332551 | 10.1016/j.ejmech.2022.114874 | U-251 | 1 |
| 36332551 | 10.1016/j.ejmech.2022.114874 | MDA-MB-231 | 1 |
| 36332551 | 10.1016/j.ejmech.2022.114874 | JIMT-1 | 1 |
| 36332551 | 10.1016/j.ejmech.2022.114874 | SK-OV-3 | 1 |
Data from ChEMBL 36 via Core Engine