Compound Detail
CHEMBL4513488
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Basic Information
| ChEMBL ID | CHEMBL4513488 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCKYFSFDODRWGR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names
Molecular Properties
377.4
MW (Da)
3.55
ALogP
5
HBA
1
HBD
68.5
PSA (Ų)
0.51
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.7 | 7.7 | 19.9 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.4 | 5.4 | 3981.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 4.7 | 4.7 | 19952.6 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 272.0 | mL.min-1.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 19.95 | nM | 7.7 | Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ... | 27460209 |
| Cytochrome P450 3A4 | IC50 | = | 3981.07 | nM | 5.4 | Inhibition of CYP3A4 (unknown origin) | 27460209 |
| Cytochrome P450 1A2 | IC50 | = | 19952.62 | nM | 4.7 | Inhibition of CYP1A2 (unknown origin) | 27460209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 1A2 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | TGF-beta receptor type-1 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | ADMET | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine