Compound Detail
CHEMBL3633914
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Basic Information
| ChEMBL ID | CHEMBL3633914 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XAFSBHAUGRPFNJ-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
410.6
MW (Da)
4.71
ALogP
5
HBA
2
HBD
56.2
PSA (Ų)
0.63
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.67 | 4.67 | 21200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 3000.0 | nM | 5.52 | Antiproliferative effects against human MDA-MB-231 cells after 72 hrs by Alamar ... | 26432036 |
| NON-PROTEIN TARGET | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative effects against human SHEP cells after 72 hrs by Alamar blue a... | 26432036 |
| MRC5 | IC50 | = | 21200.0 | nM | 4.67 | Antiproliferative effects against human MRC5 cells after 72 hrs by Alamar blue a... | 26432036 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26432036 | 10.1016/j.bmcl.2015.09.027 | ADMET | 2 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | MDA-MB-231 | 1 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | NON-PROTEIN TARGET | 1 |
| 26432036 | 10.1016/j.bmcl.2015.09.027 | MRC5 | 1 |
Data from ChEMBL 36 via Core Engine