Compound Detail
CHEMBL599013
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Basic Information
| ChEMBL ID | CHEMBL599013 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MSEOIJPJKDACDP-YDZHTSKRSA-N |
4
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
1
Known Names
Molecular Properties
385.4
MW (Da)
3.96
ALogP
5
HBA
2
HBD
104.8
PSA (Ų)
0.40
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.59
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 CHEMBL4361 | IC50 | 5.59 | 5.59 | 2541.5 | 1 |
| Genome polyprotein CHEMBL3308998 | IC50 | 5.36 | 5.33 | 4340.0 | 3 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.27 | 5.27 | 5400.0 | 1 |
| NS3 CHEMBL1293269 | IC50 | 5.13 | 5.13 | 7350.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Induced myeloid leukemia cell differentiation protein Mcl-1 | IC50 | = | 2541.54 | nM | 5.59 | PUBCHEM_BIOASSAY: Dose Response Confirmation for Mcl-1/Noxa Interaction Inhibito... | - |
| Genome polyprotein | IC50 | = | 4340.0 | nM | 5.36 | Inhibition of Dengue virus type 2 NS5 RNA methyltransferase by spin-down assay | 20108931 |
| Genome polyprotein | IC50 | = | 4800.0 | nM | 5.32 | Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site | 20108931 |
| Genome polyprotein | IC50 | = | 4910.0 | nM | 5.31 | Inhibition of Dengue virus type 2 NS5 RNA methyltransferase RNA site with 0.1 % ... | 20108931 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 5400.0 | nM | 5.27 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| NS3 | IC50 | = | 7350.0 | nM | 5.13 | PUBCHEM_BIOASSAY: Fluorescence-based biochemical high throughput dose response a... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 20108931 | 10.1021/jm900776m | Genome polyprotein | 3 |
| 20108931 | 10.1021/jm900776m | dengue virus type 2 | 1 |
| 20108931 | 10.1021/jm900776m | A549 | 1 |
Data from ChEMBL 36 via Core Engine