Compound Detail
CHEMBL4450266
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Basic Information
| ChEMBL ID | CHEMBL4450266 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQARQZVXVMKIER-UHFFFAOYSA-N |
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
3
Publications
0
Known Names
Molecular Properties
356.9
MW (Da)
3.23
ALogP
3
HBA
0
HBD
40.6
PSA (Ų)
0.83
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 8.66
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| DLD-1 CHEMBL614285 | IC50 | 8.66 | 8.66 | 2.2 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 359.68 | ng.hr.mL-1 | Mus musculus |
| AUClast | 262874.0 | ng.min/g | Mus musculus |
| CL | 2.9 | mL.min-1.g-1 | Mus musculus |
| CL | 10.6 | ml/min | Mus musculus |
| Cmax | 535.13 | nM | Mus musculus |
| Cmax | 1414.0 | ng/g | Mus musculus |
| T1/2 | 0.6833 | hr | Mus musculus |
| T1/2 | 1.35 | hr | Mus musculus |
| T1/2 | 231.02 | hr | Mus musculus |
| Tmax | 0.5 | hr | Mus musculus |
| Tmax | 0.1667 | hr | Mus musculus |
| Vd | 5.87 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| DLD-1 | IC50 | = | 2.2 | nM | 8.66 | Antiproliferative activity against human DLD1 cells after 72 hrs by Celltiter-Gl... | 31070915 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31070915 | 10.1021/acs.jmedchem.9b00532 | ADMET | 13 |
| 31070915 | 10.1021/acs.jmedchem.9b00532 | DLD-1 | 1 |
| 31070915 | 10.1021/acs.jmedchem.9b00532 | HCT-116 | 1 |
Data from ChEMBL 36 via Core Engine