Compound Detail
CHEMBL5579785
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OCCN1CCC(c2ccc(Nc3nccc(-c4ccc5nc(N6C[C@@H]7C[C@H]6CO7)ncc5c4)n3)cn2)CC1
Basic Information
| ChEMBL ID | CHEMBL5579785 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YZVSEVMXAIJHKO-ZEQRLZLVSA-N |
3
Targets
3
Activities
1
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
524.6
MW (Da)
3.37
ALogP
10
HBA
2
HBD
112.4
PSA (Ų)
0.37
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17A CHEMBL4525 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Myosin light chain kinase family member 4 CHEMBL5426 | IC50 | 7.4 | 7.4 | 40.0 | 1 |
| Dual specificity protein kinase CLK4 CHEMBL4203 | IC50 | 5.95 | 5.95 | 1120.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3333 | hr | Homo sapiens |
| T1/2 | 1.15 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase 17A | IC50 | = | 17.0 | nM | 7.77 | Inhibition of STK17A (unknown origin) in presence of ATP | 38894933 |
| Myosin light chain kinase family member 4 | IC50 | = | 40.0 | nM | 7.4 | Inhibition of MYLK4 (unknown origin) in presence of ATP | 38894933 |
| Dual specificity protein kinase CLK4 | IC50 | = | 1120.0 | nM | 5.95 | Inhibition of CLK4 (unknown origin) in presence of ATP | 38894933 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38894933 | 10.1021/acsmedchemlett.4c00125 | ADMET | 2 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Serine/threonine-protein kinase 17A | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Myosin light chain kinase family member 4 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Dual specificity protein kinase CLK4 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 1A2 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 2C9 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 2D6 | 1 |
| 38894933 | 10.1021/acsmedchemlett.4c00125 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine