Compound Detail
CHEMBL589706
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Basic Information
| ChEMBL ID | CHEMBL589706 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WRUZNTSXJKBYPR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names
Molecular Properties
386.4
MW (Da)
4.75
ALogP
6
HBA
2
HBD
101.2
PSA (Ų)
0.38
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein disulfide-isomerase CHEMBL5422 | IC50 | 6.28 | 6.28 | 530.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.37 | 5.37 | 4300.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 51.1 | hr | Rattus norvegicus |
| T1/2 | 0.7033 | hr | Rattus norvegicus |
| T1/2 | 24.4 | hr | Homo sapiens |
| T1/2 | 0.425 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein disulfide-isomerase | IC50 | = | 530.0 | nM | 6.28 | Inhibition of recombinant human wild-type N-terminal His-tagged PDIA1 expressed ... | 32830969 |
| U-87 MG | IC50 | = | 3400.0 | nM | 5.47 | Cytotoxicity against human U-87 MG cells assessed as growth inhibition measured ... | 32830969 |
| Botulinum neurotoxin type A | IC50 | = | 4300.0 | nM | 5.37 | Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli asse... | 24387280 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24387280 | 10.1021/jm4012164 | Plasma | 4 |
| 24387280 | 10.1021/jm4012164 | Liver microsome | 4 |
| 20485428 | 10.1038/nature09099 | Plasmodium falciparum | 2 |
| 24387280 | 10.1021/jm4012164 | No relevant target | 2 |
| 24387280 | 10.1021/jm4012164 | Botulinum neurotoxin type A | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | Protein disulfide-isomerase | 1 |
| 32830969 | 10.1021/acs.jmedchem.0c00728 | U-87 MG | 1 |
Data from ChEMBL 36 via Core Engine