Compound Detail
CHEMBL5198877
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Basic Information
| ChEMBL ID | CHEMBL5198877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXMDTZHAXIIOSY-NRFANRHFSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
371.5
MW (Da)
4.38
ALogP
5
HBA
2
HBD
86.5
PSA (Ų)
0.75
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.1
Ki 1 meas. best 10.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| AP2-associated protein kinase 1 CHEMBL5169154 | Ki | 10.1 | 10.1 | 0.1 | 1 |
| AP2-associated protein kinase 1 CHEMBL3830 | IC50 | 9.1 | 9.1 | 0.8 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| AP2-associated protein kinase 1 | Ki | = | 0.08 | nM | 10.1 | Displacement of 3H-LP-927443 from AAK1 in C57BL6 mouse brain homogenate assessed... | 35261239 |
| AP2-associated protein kinase 1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of bacterially expressed GST-Xa-tagged human AAK1 using 5-FAM-labelle... | 35261239 |
| AP2-associated protein kinase 1 | IC50 | = | 0.8 | nM | 9.1 | Inhibition of full length human AAK1 expressed in HEK293F cells assessed as supp... | 35261239 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35261239 | 10.1021/acs.jmedchem.1c02132 | AP2-associated protein kinase 1 | 3 |
| 35261239 | 10.1021/acs.jmedchem.1c02132 | ADMET | 3 |
| 35261239 | 10.1021/acs.jmedchem.1c02132 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine