Compound Detail
CHEMBL5275643
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Basic Information
| ChEMBL ID | CHEMBL5275643 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JDDCTWVNZXZMOT-SZEHBUNVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
261.1
MW (Da)
1.39
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.44
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.02
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| BT-549 CHEMBL614072 | IC50 | 5.02 | 5.02 | 9630.0 | 1 |
| MDA-MB-436 CHEMBL4296465 | IC50 | 4.93 | 4.93 | 11790.0 | 1 |
| MDA-MB-231 CHEMBL400 | IC50 | 4.92 | 4.92 | 12140.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| BT-549 | IC50 | = | 9630.0 | nM | 5.02 | Anticancer activity against human BT-549 cells assessed as cell growth inhibitio... | 33650861 |
| MDA-MB-436 | IC50 | = | 11790.0 | nM | 4.93 | Anticancer activity against human MDA-MB-436 cells assessed as cell growth inhib... | 33650861 |
| MDA-MB-231 | IC50 | = | 12140.0 | nM | 4.92 | Anticancer activity against human MDA-MB-231 cells assessed as cell growth inhib... | 33650861 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-231 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | MDA-MB-436 | 1 |
| 33650861 | 10.1021/acs.jmedchem.0c01180 | BT-549 | 1 |
Data from ChEMBL 36 via Core Engine