Compound Detail
CHEMBL427414
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Basic Information
| ChEMBL ID | CHEMBL427414 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YERSJWXVDXCPCP-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
514.1
MW (Da)
1.18
ALogP
8
HBA
3
HBD
159.1
PSA (Ų)
0.23
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 7.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| EMT6 CHEMBL614294 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
| V79 CHEMBL614074 | IC50 | 6.47 | 6.47 | 340.0 | 1 |
| WiDr CHEMBL614647 | IC50 | 6.2 | 6.2 | 630.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| EMT6 | IC50 | = | 80.0 | nM | 7.1 | Antiproliferative activity against mouse EMT6 NTRpuro cells after 18 hrs | 17326614 |
| NON-PROTEIN TARGET | IC50 | = | 280.0 | nM | 6.55 | Antiproliferative activity against human Skov3 NTRneo cells after 18 hrs | 17326614 |
| V79 | IC50 | = | 340.0 | nM | 6.47 | Antiproliferative activity against chinese hamster V79 NTRpuro cells after 18 hr... | 17326614 |
| WiDr | IC50 | = | 630.0 | nM | 6.2 | Antiproliferative activity against human WiDr NTRneo cells after 18 hrs | 17326614 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 17326614 | 10.1021/jm061062o | V79 | 6 |
| 17326614 | 10.1021/jm061062o | EMT6 | 4 |
| 17326614 | 10.1021/jm061062o | WiDr | 4 |
| 17326614 | 10.1021/jm061062o | No relevant target | 3 |
| 17326614 | 10.1021/jm061062o | NON-PROTEIN TARGET | 2 |
| 17326614 | 10.1021/jm061062o | Unchecked | 1 |
| 17326614 | 10.1021/jm061062o | Mus musculus | 1 |
Data from ChEMBL 36 via Core Engine