Compound Detail
CHEMBL1979298
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Basic Information
| ChEMBL ID | CHEMBL1979298 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PSCFZETTYRDCRM-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
370.4
MW (Da)
4.84
ALogP
4
HBA
3
HBD
82.5
PSA (Ų)
0.47
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.4 | 5.81 | 400.0 | 2 |
| CAAX prenyl protease 2 CHEMBL3411 | IC50 | 5.16 | 5.16 | 6900.0 | 1 |
| Botulinum neurotoxin type F CHEMBL2007627 | IC50 | 4.52 | 4.52 | 30470.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 300.0 | nM | 6.52 | Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed ... | 32830969 |
| Unchecked | IC50 | = | 400.0 | nM | 6.4 | Inhibition of human Rce1p using quenched fluorogenic substrate by fluorescence a... | 23566315 |
| Unchecked | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of yeast Rce1p using yeast a-factor mating pheromone substrate | 23566315 |
| CAAX prenyl protease 2 | IC50 | = | 6900.0 | nM | 5.16 | Inhibition of human Rce1-mediated CaaX protease activity using ABZ-KSKTKC(farnes... | 26706114 |
| Botulinum neurotoxin type F | IC50 | = | 30470.0 | nM | 4.52 | Inhibition of Botulinum neurotoxins/F | 34779640 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26706114 | 10.1016/j.bmc.2015.11.043 | CAAX prenyl protease 2 | 3 |
| 23566315 | 10.1021/jm3017706 | Unchecked | 2 |
| 26706114 | 10.1016/j.bmc.2015.11.043 | ADMET | 1 |
| 26706114 | 10.1016/j.bmc.2015.11.043 | CAAX prenyl protease 1 homolog | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | Protein disulfide-isomerase | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | U-87 MG | 1 |
| 34779640 | 10.1021/acs.jmedchem.1c01318 | Botulinum neurotoxin type F | 1 |
Data from ChEMBL 36 via Core Engine