Compound Detail
CHEMBL164542
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Basic Information
| ChEMBL ID | CHEMBL164542 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PNHRYXCOTVCMMA-BTDYQHFOSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
279.1
MW (Da)
0.79
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.42
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.22
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DA-3 cell line CHEMBL614481 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
| B16 CHEMBL381 | IC50 | 5.05 | 5.05 | 9000.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DA-3 cell line | IC50 | = | 6000.0 | nM | 5.22 | Tested for cytotoxic activity against DA-3 mouse mammary adenocarcinoma cells in... | - |
| B16 | IC50 | = | 9000.0 | nM | 5.05 | Tested for cytotoxic activity against B16 mouse melanoma cells in MTT assay | - |
| HT-29 | IC50 | = | 12000.0 | nM | 4.92 | Tested for cytotoxic activity against HT-29 human colon adenocarcinoma cells in ... | - |
| MCF7 | IC50 | = | 17000.0 | nM | 4.77 | Tested for cytotoxic activity against MCF7-WT human breast adenocarcinoma cells ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(95)00110-F | B16 | 1 |
| - | 10.1016/0960-894X(95)00110-F | DA-3 cell line | 1 |
| - | 10.1016/0960-894X(95)00110-F | HT-29 | 1 |
| - | 10.1016/0960-894X(95)00110-F | MCF7 | 1 |
Data from ChEMBL 36 via Core Engine