Compound Detail
CHEMBL4566489
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Basic Information
| ChEMBL ID | CHEMBL4566489 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IMXNCHZUTIUDDX-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
361.4
MW (Da)
4.94
ALogP
3
HBA
1
HBD
47.6
PSA (Ų)
0.65
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MDA-MB-231 CHEMBL400 | IC50 | 4.06 | 4.06 | 87000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MDA-MB-231 | IC50 | = | 87000.0 | nM | 4.06 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 31264855 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31264855 | 10.1021/acs.jmedchem.9b00736 | SK-OV-3 | 1 |
| 31264855 | 10.1021/acs.jmedchem.9b00736 | MDA-MB-231 | 1 |
| 31264855 | 10.1021/acs.jmedchem.9b00736 | HCT-116 | 1 |
| 31264855 | 10.1021/acs.jmedchem.9b00736 | WI-38 | 1 |
Data from ChEMBL 36 via Core Engine