Compound Detail
CHEMBL5422728
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Basic Information
| ChEMBL ID | CHEMBL5422728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XIYOKJAFCUGXQH-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
438.5
MW (Da)
4.55
ALogP
4
HBA
0
HBD
66.9
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 400.0 | nM | 6.4 | Antiproliferative activity against human MCF7 cells expressing CYP1A1 assessed a... | 36780426 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36780426 | 10.1021/acs.jmedchem.2c01268 | Unchecked | 2 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | MCF7 | 1 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | HT-29 | 1 |
| 36780426 | 10.1021/acs.jmedchem.2c01268 | M21 | 1 |
Data from ChEMBL 36 via Core Engine