Compound Detail
CHEMBL4642075
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c1cn2cc(-c3ccc4cn[nH]c4c3)nc(Nc3ccc(N4[C@H]5COC[C@@H]4COC5)cc3)c2n1
Basic Information
| ChEMBL ID | CHEMBL4642075 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YJADHXZEBFTVGO-OYRHEFFESA-N |
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names
Molecular Properties
453.5
MW (Da)
3.62
ALogP
8
HBA
2
HBD
92.6
PSA (Ų)
0.43
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 7.48
IC50 1 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.86 | 7.86 | 13.7 | 1 |
| Tyrosine-protein kinase SYK CHEMBL2599 | EC50 | 7.48 | 7.18 | 33.0 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 9.833 | mL.min-1.kg-1 | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 13.7 | nM | 7.86 | Inhibition of SYK (unknown origin) using XL665-labeled peptide as substrate in p... | 32292557 |
| Tyrosine-protein kinase SYK | EC50 | = | 33.0 | nM | 7.48 | Inhibition of SYK in human Ramos cells assessed as reduction in antihuman IgM F(... | 32292557 |
| Tyrosine-protein kinase SYK | EC50 | = | 133.0 | nM | 6.88 | Inhibition of SYK in human whole blood assessed as reduction in anti-FCepsilonR1... | 32292557 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292557 | 10.1021/acsmedchemlett.9b00621 | Tyrosine-protein kinase SYK | 3 |
| 32292557 | 10.1021/acsmedchemlett.9b00621 | No relevant target | 3 |
| 32292557 | 10.1021/acsmedchemlett.9b00621 | ADMET | 1 |
Data from ChEMBL 36 via Core Engine