Compound Detail
CHEMBL4469631
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Basic Information
| ChEMBL ID | CHEMBL4469631 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOAADBCGYZKVBT-INIZCTEOSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
427.5
MW (Da)
4.01
ALogP
4
HBA
2
HBD
91.6
PSA (Ų)
0.66
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.35
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A2780 CHEMBL614004 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
| COR-L23 CHEMBL613854 | IC50 | 6.89 | 6.89 | 130.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.33 | 5.33 | 4690.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 157.8 | mL.min-1.g-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | IC50 | = | 45.0 | nM | 7.35 | Antiproliferative activity against human A2780 cells incubated for 72 hrs by Cel... | 31749905 |
| COR-L23 | IC50 | = | 130.0 | nM | 6.89 | Antiproliferative activity against human COR-L23 cells incubated for 72 hrs by C... | 31749905 |
| Cytochrome P450 3A4 | IC50 | = | 4690.0 | nM | 5.33 | Inhibition of human recombinant CYP3A4 using midazolam as substrate incubated fo... | 31749905 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31749905 | 10.1021/acsmedchemlett.9b00325 | ADMET | 2 |
| 31749905 | 10.1021/acsmedchemlett.9b00325 | No relevant target | 1 |
| 31749905 | 10.1021/acsmedchemlett.9b00325 | Cytochrome P450 3A4 | 1 |
| 31749905 | 10.1021/acsmedchemlett.9b00325 | COR-L23 | 1 |
| 31749905 | 10.1021/acsmedchemlett.9b00325 | A2780 | 1 |
Data from ChEMBL 36 via Core Engine