Compound Detail
CHEMBL2171512
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Basic Information
| ChEMBL ID | CHEMBL2171512 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HWUIXNWRPBFWNB-UHFFFAOYSA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
3.30
ALogP
8
HBA
1
HBD
89.2
PSA (Ų)
0.67
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Cdc2-related kinase CHEMBL2169723 | IC50 | 5.28 | 5.28 | 5300.0 | 1 |
| Leishmania major CHEMBL612879 | IC50 | 5.07 | 5.07 | 8600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Cdc2-related kinase | IC50 | = | 5300.0 | nM | 5.28 | Inhibition of Leishmania major CRK3 expressed in Escherichia coli BL21 (DE3) aft... | 23063403 |
| Leishmania major | IC50 | = | 8600.0 | nM | 5.07 | Antileishmanial activity against Leishmania major promastigotes | 23063403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23063403 | 10.1016/j.bmcl.2012.09.044 | Leishmania major | 1 |
| 23063403 | 10.1016/j.bmcl.2012.09.044 | Cdc2-related kinase | 1 |
Data from ChEMBL 36 via Core Engine