Compound Detail
CHEMBL4576833
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Basic Information
| ChEMBL ID | CHEMBL4576833 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICADYKQQHFVDME-UHFFFAOYSA-N |
3
Targets
4
Activities
3
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
304.3
MW (Da)
4.51
ALogP
3
HBA
2
HBD
53.6
PSA (Ų)
0.59
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 6.1
EC50 1 meas. best 7.3
Kd 1 meas. best 8.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | Kd | 8.0 | 8.0 | 10.0 | 1 |
| TGF-beta receptor type-1 CHEMBL4439 | EC50 | 7.3 | 7.3 | 50.1 | 1 |
| Cytochrome P450 1A2 CHEMBL3356 | IC50 | 6.1 | 6.1 | 794.3 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.6 | 5.6 | 2511.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 642.0 | 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 | Kd | = | 10.0 | nM | 8.0 | Inhibition of ALK5 (unknown origin) using fluorescein-labeled peptide substrate ... | 27460209 |
| TGF-beta receptor type-1 | EC50 | = | 50.12 | nM | 7.3 | Inhibition of ALK5 in TGF beta1-stimulated HEK293T cells by SMAD binding element... | 27460209 |
| Cytochrome P450 1A2 | IC50 | = | 794.33 | nM | 6.1 | Inhibition of CYP1A2 (unknown origin) | 27460209 |
| Cytochrome P450 3A4 | IC50 | = | 2511.89 | nM | 5.6 | Inhibition of CYP3A4 (unknown origin) | 27460209 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27460209 | 10.1016/j.bmcl.2016.07.030 | TGF-beta receptor type-1 | 2 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 3A4 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 2C8 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | Cytochrome P450 1A2 | 1 |
| 27460209 | 10.1016/j.bmcl.2016.07.030 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine