Compound Detail
CHEMBL283560
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Basic Information
| ChEMBL ID | CHEMBL283560 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QWDSPXBFZFLOLQ-UHFFFAOYSA-N |
2
Targets
7
Activities
2
Assay Types
5
PK Parameters
6
Publications
0
Known Names
Molecular Properties
218.2
MW (Da)
0.18
ALogP
5
HBA
1
HBD
112.5
PSA (Ų)
0.57
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.89
IC50 2 meas.
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Arylsulfatase CHEMBL5816 | Ki | 6.89 | 6.89 | 130.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 4.46 | 4.46 | 35000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.003056 | hr | Pseudomonas aeruginosa |
| T1/2 | 0.004722 | hr | Helix pomatia |
| T1/2 | 0.005 | hr | Patella vulgata |
| T1/2 | 0.002778 | hr | Haliotis corrugata |
| T1/2 | 0.07139 | hr | Haliotis corrugata |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Arylsulfatase | Ki | = | 130.0 | nM | 6.89 | Inhibition of Pseudomonas aeruginosa recombinant arylsulfatase A expressed in Es... | 19058962 |
| Unchecked | Ki | = | 35000.0 | nM | 4.46 | Inhibition of Helix pomatia type H1 recombinant sulfatase expressed in Escherich... | 19058962 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19058962 | 10.1016/j.bmcl.2008.11.059 | Unchecked | 14 |
| 19058962 | 10.1016/j.bmcl.2008.11.059 | Arylsulfatase | 3 |
| 11965370 | 10.1016/s0960-894x(02)00137-3 | Steryl-sulfatase | 2 |
| 11294387 | 10.1016/s0960-894x(01)00087-7 | Steryl-sulfatase | 2 |
| 11294387 | 10.1016/s0960-894x(01)00087-7 | No relevant target | 1 |
| 19058962 | 10.1016/j.bmcl.2008.11.059 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine