Compound Detail
CHEMBL1688558
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL1688558 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WHPVVFZPXKODBB-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names
Molecular Properties
327.4
MW (Da)
4.54
ALogP
4
HBA
2
HBD
58.0
PSA (Ų)
0.58
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.82
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Botulinum neurotoxin type A CHEMBL5192 | IC50 | 5.82 | 5.775 | 1500.0 | 4 |
| Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 CHEMBL4879430 | IC50 | 4.5 | 4.5 | 31640.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 13.5 | hr | Rattus norvegicus |
| T1/2 | 0.1433 | hr | Rattus norvegicus |
| T1/2 | 11.4 | hr | Homo sapiens |
| T1/2 | 0.4933 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Botulinum neurotoxin type A | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of protease activity of recombinant Clostridium botulinum BoNT/A (1 t... | 19528275 |
| Botulinum neurotoxin type A | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of protease activity of recombinant full length Clostridium botulinum... | 28043798 |
| Botulinum neurotoxin type A | IC50 | = | 1600.0 | nM | 5.8 | Inhibition of protease activity of recombinant full-length Clostridium botulinum... | 19528275 |
| Botulinum neurotoxin type A | IC50 | = | 2200.0 | nM | 5.66 | Inhibition of Clostridium botulinum BoNT/A LC expressed in Escherichia coli asse... | 24387280 |
| Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 | IC50 | = | 31640.0 | nM | 4.5 | Inhibition of N-terminal His-tagged human JMJD7 (1 to 316 residues) expressed in... | 34048880 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19528275 | 10.1128/aac.00141-09 | Botulinum neurotoxin type A | 6 |
| 24387280 | 10.1021/jm4012164 | Plasma | 4 |
| 24387280 | 10.1021/jm4012164 | Liver microsome | 4 |
| 24387280 | 10.1021/jm4012164 | No relevant target | 2 |
| 28043798 | 10.1016/j.bmcl.2016.11.019 | Botulinum neurotoxin type A | 2 |
| 27966961 | 10.1021/acs.jmedchem.6b01393 | Botulinum neurotoxin type A | 2 |
| - | 10.6019/CHEMBL4513161 | Pseudomonas aeruginosa | 2 |
| - | 10.6019/CHEMBL4513161 | Candida albicans | 1 |
| 34048880 | 10.1016/j.bmcl.2021.128139 | Bifunctional peptidase and (3S)-lysyl hydroxylase JMJD7 | 1 |
| - | 10.6019/CHEMBL4513161 | HEK293 | 1 |
| - | 10.6019/CHEMBL4513161 | Erythrocyte | 1 |
| - | 10.6019/CHEMBL4513161 | Staphylococcus aureus | 1 |
| - | 10.6019/CHEMBL4513161 | Acinetobacter baumannii | 1 |
| - | 10.6019/CHEMBL4513161 | Klebsiella pneumoniae | 1 |
| - | 10.6019/CHEMBL4513161 | Escherichia coli | 1 |
| - | 10.6019/CHEMBL4513161 | Cryptococcus neoformans | 1 |
| 24387280 | 10.1021/jm4012164 | Botulinum neurotoxin type A | 1 |
| 19528275 | 10.1128/aac.00141-09 | Unchecked | 1 |
| 19528275 | 10.1128/aac.00141-09 | Botulinum neurotoxin type E | 1 |
| 19528275 | 10.1128/aac.00141-09 | Botulinum neurotoxin type B | 1 |
Data from ChEMBL 36 via Core Engine