Compound Detail
CHEMBL4751832
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Basic Information
| ChEMBL ID | CHEMBL4751832 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KPXQGLYUMYUHHN-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
5
PK Parameters
12
Publications
0
Known Names
Molecular Properties
434.5
MW (Da)
3.27
ALogP
9
HBA
1
HBD
99.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.08
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-2 CHEMBL4267 | IC50 | 9.08 | 9.08 | 0.8 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.05 | 6.795 | 9.0 | 2 |
| Activin receptor type-2A CHEMBL5616 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.11 | 5.11 | 7800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.64 | 4.64 | 22800.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 999.35 | ng.hr.mL-1 | Mus musculus |
| CL | 8.167 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 48.0 | % | Mus musculus |
| MRT | 5.5 | hr | Rattus norvegicus |
| T1/2 | 4.6 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-2 | IC50 | = | 0.83 | nM | 9.08 | Inhibition of TGFbeta receptor 2 (unknown origin) using biotin-labelled TTLKDLIY... | 34055221 |
| Unchecked | IC50 | = | 9.0 | nM | 8.05 | Inhibition of TGFbeta-1-induced Smad3 phosphorylation in human Epi293F cells pre... | 34055221 |
| Unchecked | IC50 | = | 2900.0 | nM | 5.54 | Inhibition of Activin A-induced Smad3 phosphorylation in human Epi293F cells pre... | 34055221 |
| Activin receptor type-2A | IC50 | = | 3000.0 | nM | 5.52 | Inhibition of ACVR2A (unknown origin) using biotin- labelled KTLQDLVYDLSTSGSGSGL... | 34055221 |
| Cytochrome P450 2C9 | IC50 | = | 7800.0 | nM | 5.11 | Inhibition of CYP2C9 in human liver microsomes | 34055221 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 22800.0 | nM | 4.64 | Inhibition of human ERG expressed in HEK293 cells measured by whole cell patch c... | 34055221 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34055221 | 10.1021/acsmedchemlett.0c00679 | ADMET | 11 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Unchecked | 3 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | TGF-beta receptor type-2 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Activin receptor type-2A | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | No relevant target | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Cytochrome P450 3A4 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Cytochrome P450 2C8 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Cytochrome P450 2D6 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Cytochrome P450 1A2 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Cytochrome P450 2C19 | 1 |
| 34055221 | 10.1021/acsmedchemlett.0c00679 | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine