Compound Detail
CHEMBL1256291
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Basic Information
| ChEMBL ID | CHEMBL1256291 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RQPAUNZYTYHKHA-UHFFFAOYSA-N |
4
Targets
7
Activities
3
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
277.2
MW (Da)
2.38
ALogP
5
HBA
2
HBD
100.7
PSA (Ų)
0.39
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.12
EC50 2 meas. best 5.06
Kd 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Transthyretin CHEMBL3194 | Kd | 6.74 | 6.74 | 184.0 | 1 |
| Transthyretin CHEMBL3194 | IC50 | 6.12 | 6.12 | 755.0 | 2 |
| Unchecked CHEMBL612545 | IC50 | 6.12 | 6.12 | 755.0 | 1 |
| G-protein coupled receptor 35 CHEMBL1293267 | EC50 | 5.06 | 4.66 | 8660.0 | 2 |
| Plasmodium falciparum CHEMBL364 | IC50 | 4.9 | 4.9 | 12589.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Transthyretin | Kd | = | 184.0 | nM | 6.74 | Determination of Binding Constants of HITS to TTR: Dissociation Constants (Kd) a... | - |
| Transthyretin | IC50 | = | 755.0 | nM | 6.12 | FP Assay: The FP assay was then adapted for HTS and used to screen ~120,000 smal... | - |
| Unchecked | IC50 | = | 755.0 | nM | 6.12 | The FP assay: The FP assay was then adapted for HTS and used to screen a 120,00... | - |
| Transthyretin | IC50 | = | 755.0 | nM | 6.12 | Fluorescence Polarization Binding Assay: Table 3: The FP assay was then adapted ... | - |
| G-protein coupled receptor 35 | EC50 | = | 8660.0 | nM | 5.06 | Agonist activity at GPR35 in human HT-29 cells assessed as induction of whole ce... | - |
| Plasmodium falciparum | IC50 | = | 12589.25 | nM | 4.9 | Antiplasmodial activity against Plasmodium falciparum 7G8 after 72 hrs by SYBR g... | 19734910 |
| G-protein coupled receptor 35 | EC50 | = | 54400.0 | nM | 4.26 | Agonist activity at GPR35 in human U2OS cells assessed as induction of beta-arre... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C2MD20210G | G-protein coupled receptor 35 | 6 |
| 19734910 | 10.1038/nchembio.215 | Plasmodium falciparum | 1 |
| 17417631 | 10.1038/nchembio873 | Unchecked | 1 |
| - | 10.6019/CHEMBL5724796 | Casein kinase I isoform delta | 1 |
| - | 10.6019/CHEMBL5724796 | Cyclin-dependent kinase 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Glycogen synthase kinase-3 beta | 1 |
| - | 10.6019/CHEMBL5724796 | Mitogen-activated protein kinase 1 | 1 |
| - | 10.6019/CHEMBL5724796 | Aurora kinase A | 1 |
| - | 10.6019/CHEMBL5724796 | Tyrosine-protein kinase ABL1 | 1 |
| - | 10.6019/CHEMBL5724796 | Fibroblast growth factor receptor 2 | 1 |
| - | 10.6019/CHEMBL5724796 | Peregrin | 1 |
| - | 10.6019/CHEMBL5724796 | Transcription intermediary factor 1-alpha | 1 |
| - | 10.6019/CHEMBL5724796 | Bromodomain-containing protein 4 | 1 |
Data from ChEMBL 36 via Core Engine