Compound Detail
CHEMBL57531
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Basic Information
| ChEMBL ID | CHEMBL57531 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HGIPWJYTPOHUGK-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names
Molecular Properties
395.1
MW (Da)
3.38
ALogP
5
HBA
2
HBD
90.7
PSA (Ų)
0.66
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Biotin carboxylase CHEMBL4523221 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Proto-oncogene tyrosine-protein kinase Src CHEMBL3655 | IC50 | 5.8 | 5.8 | 1600.0 | 1 |
| Fibroblast growth factor receptor 1 CHEMBL3650 | IC50 | 4.89 | 4.89 | 13000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 21.88 | mL.min-1.g-1 | Homo sapiens |
| CL | 120.23 | uL.min-1.(10^6cells)-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Biotin carboxylase | IC50 | = | 180.0 | nM | 6.75 | Inhibition of recombinant N-terminal His-tagged Pseudomonas aeruginosa PAO1 biot... | 31306011 |
| Proto-oncogene tyrosine-protein kinase Src | IC50 | = | 1600.0 | nM | 5.8 | Ability to prevent phosphorylation of avian c-Src TK | 11384237 |
| Fibroblast growth factor receptor 1 | IC50 | = | 13000.0 | nM | 4.89 | Ability to prevent phosphorylation of human fibroblast growth factor receptor 1 | 11384237 |
Literature References
Data from ChEMBL 36 via Core Engine