Compound Detail
CHEMBL3330651
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Basic Information
| ChEMBL ID | CHEMBL3330651 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FGTGVNVJPGUWKH-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
474.2
MW (Da)
2.61
ALogP
6
HBA
3
HBD
87.9
PSA (Ų)
0.29
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 6.85
IC50 1 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.85 | 6.85 | 140.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 3.3 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 55.0 | mL.min-1.kg-1 | Rattus norvegicus |
| T1/2 | 3.6 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | EC50 | = | 140.0 | nM | 6.85 | Antiproliferative activity against human HCT116 cells assessed as inhibition of ... | 25193232 |
| Cytochrome P450 2C9 | IC50 | = | 1200.0 | nM | 5.92 | Inhibition of CYP2C9 (unknown origin) | 25193232 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Rattus norvegicus | 4 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Cytochrome P450 2C9 | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | NON-PROTEIN TARGET | 1 |
| 25193232 | 10.1016/j.bmcl.2014.08.008 | Plasma | 1 |
Data from ChEMBL 36 via Core Engine