Compound Detail
CHEMBL1299997
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Basic Information
| ChEMBL ID | CHEMBL1299997 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XLLDXYINDPHTJG-CMDGGOBGSA-N |
3
Targets
4
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
206.2
MW (Da)
2.39
ALogP
3
HBA
0
HBD
46.4
PSA (Ų)
0.56
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 5.37
IC50 2 meas. best 6.18
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.18 | 6.18 | 653.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.46 | 5.46 | 3498.0 | 1 |
| Neurotensin receptor type 1 CHEMBL4123 | EC50 | 5.37 | 5.37 | 4260.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.01 | 5.01 | 9760.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 653.0 | nM | 6.18 | PUBCHEM_BIOASSAY: Luminescent dose response cell-based high throughput screening... | - |
| Tyrosine-protein kinase JAK2 | IC50 | = | 3498.0 | nM | 5.46 | PUBCHEM_BIOASSAY: Luminescent counterscreen for inhibitors of the Janus kinase 2... | - |
| Neurotensin receptor type 1 | EC50 | = | 4260.0 | nM | 5.37 | PUBCHEM_BIOASSAY: Dose Response confirmation of Image-Based HTS for Selective Ag... | - |
| Unchecked | EC50 | = | 9760.0 | nM | 5.01 | PUBCHEM_BIOASSAY: Dose response confirmation of small molecule activators of the... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35932582 | 10.1016/j.ejmech.2022.114609 | Candida albicans | 9 |
| 35932582 | 10.1016/j.ejmech.2022.114609 | [Candida] auris | 4 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Triosephosphate isomerase, glycosomal | 2 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Trypanosoma cruzi | 1 |
| 20889239 | 10.1016/j.ejmech.2010.09.034 | Unchecked | 1 |
| 35932582 | 10.1016/j.ejmech.2022.114609 | Candida parapsilosis | 1 |
| 35932582 | 10.1016/j.ejmech.2022.114609 | Nakaseomyces glabratus | 1 |
| 35932582 | 10.1016/j.ejmech.2022.114609 | Candida tropicalis | 1 |
Data from ChEMBL 36 via Core Engine