Compound Detail
CHEMBL415735
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Basic Information
| ChEMBL ID | CHEMBL415735 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEMIGINZASPGHE-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
236.3
MW (Da)
2.72
ALogP
2
HBA
1
HBD
37.3
PSA (Ų)
0.83
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.09
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 6.09 | 6.09 | 820.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| MDA-MB-468 CHEMBL614335 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.6 | 5.6 | 2500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 820.0 | nM | 6.09 | Inhibitory activity against HCT116 colon cancer cell line | 12570375 |
| MCF7 | IC50 | = | 1300.0 | nM | 5.89 | Inhibitory activity against MCF-7 mammary carcinoma cell line | 12570375 |
| MDA-MB-468 | IC50 | = | 1400.0 | nM | 5.85 | Inhibitory activity against MDA-468 mammary carcinoma cell line | 12570375 |
| HT-29 | IC50 | = | 2500.0 | nM | 5.6 | Inhibitory activity against HT-29 colon cancer cell line | 12570375 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12570375 | 10.1021/jm020984y | Panel NCI-60 (60 carcinoma cell lines) | 4 |
| 12570375 | 10.1021/jm020984y | HCT-116 | 2 |
| 12570375 | 10.1021/jm020984y | SW-620 | 1 |
| 12570375 | 10.1021/jm020984y | ACHN | 1 |
| 12570375 | 10.1021/jm020984y | HT-29 | 1 |
| 12570375 | 10.1021/jm020984y | MCF7 | 1 |
| 12570375 | 10.1021/jm020984y | MDA-MB-468 | 1 |
| 12570375 | 10.1021/jm020984y | A549 | 1 |
Data from ChEMBL 36 via Core Engine