Compound Detail
CHEMBL1729254
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Basic Information
| ChEMBL ID | CHEMBL1729254 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DKNIJLWIVUCTHW-UYRXBGFRSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
408.5
MW (Da)
6.12
ALogP
3
HBA
2
HBD
66.8
PSA (Ų)
0.46
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.46
EC50 1 meas. best 7.14
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma CHEMBL235 | EC50 | 7.14 | 7.14 | 73.0 | 1 |
| DNA (cytosine-5)-methyltransferase 1 CHEMBL1993 | IC50 | 5.46 | 5.46 | 3500.0 | 1 |
| MRC5 CHEMBL614181 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
| THP-1 CHEMBL614245 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Peroxisome proliferator-activated receptor gamma | EC50 | = | 73.0 | nM | 7.14 | Activity at PPARgamma (unknown origin) assessed as transactivation activity by r... | 25734377 |
| DNA (cytosine-5)-methyltransferase 1 | IC50 | = | 3500.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Dose response confirmation of DNMT1 inhibitors in a Fluorescen... | - |
| MRC5 | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human MRC5 cells after 48 hrs by resazurin dye-based fluore... | 28075580 |
| THP-1 | IC50 | = | 100000.0 | nM | 4.0 | Cytotoxicity against human THP1 cells after 48 hrs by resazurin dye-based fluore... | 28075580 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25734377 | 10.1021/jm501155f | Peroxisome proliferator-activated receptor gamma | 2 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | Staphylococcus aureus | 2 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | Enterococcus faecalis | 2 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | Enterococcus faecium | 2 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | Mycobacterium tuberculosis | 1 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | Acinetobacter baumannii | 1 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | MRC5 | 1 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | THP-1 | 1 |
| 28075580 | 10.1021/acs.jnatprod.6b00809 | L5178Y | 1 |
Data from ChEMBL 36 via Core Engine