Compound Detail
CHEMBL4094739
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Basic Information
| ChEMBL ID | CHEMBL4094739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OEDGERSSZUMLBI-UHFFFAOYSA-N |
2
Targets
4
Activities
1
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
483.0
MW (Da)
2.71
ALogP
9
HBA
3
HBD
143.0
PSA (Ų)
0.44
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K CHEMBL5260 | IC50 | 8.1 | 8.1 | 8.0 | 2 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 6.6 | 6.6 | 250.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 14.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 48.0 | % | Rattus norvegicus |
| Fu | 0.035 | - | Mus musculus |
| T1/2 | 2.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human Myc-tagged TNNI3K autophosphorylation expressed in HEKMSR2 c... | 29561151 |
| Serine/threonine-protein kinase TNNI3K | IC50 | = | 8.0 | nM | 8.1 | Inhibition of human myc-TNNI3K expressed in HEK-MSR2 cells assessed as reduction... | 34699203 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 250.0 | nM | 6.6 | Inhibition of full length His6-tagged BRAF (unknown origin) expressed in baculov... | 29561151 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 250.0 | nM | 6.6 | Inhibition of B-Raf (unknown origin) | 34699203 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Rattus norvegicus | 5 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Serine/threonine-protein kinase TNNI3K | 2 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Blood | 2 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Mus musculus | 2 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Serine/threonine-protein kinase TNNI3K | 2 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Epidermal growth factor receptor | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Serine/threonine-protein kinase B-raf | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Unchecked | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Heart | 1 |
| 29561151 | 10.1021/acs.jmedchem.8b00125 | Plasma | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Serine/threonine-protein kinase B-raf | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | Unchecked | 1 |
| 34699203 | 10.1021/acs.jmedchem.1c00700 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine