Compound Detail
CHEMBL2177737
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COc1ccc(Nc2nc(-c3cccc(C(=O)Nc4ccc(C(=O)O)cc4)c3)nc3scnc23)cc1OC
Basic Information
| ChEMBL ID | CHEMBL2177737 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GMIREKPIMOCOBW-UHFFFAOYSA-N |
2
Targets
5
Activities
1
Assay Types
1
PK Parameters
10
Publications
0
Known Names
Molecular Properties
527.6
MW (Da)
5.46
ALogP
9
HBA
3
HBD
135.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 8.15 | 7.0075 | 7.0 | 4 |
| Ramos CHEMBL614629 | IC50 | 6.81 | 6.81 | 156.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0094 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant spleen tyrosine kinase (360 to 635 amino acid re... | 23151054 |
| Tyrosine-protein kinase SYK | IC50 | = | 7.0 | nM | 8.15 | Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) u... | 23350847 |
| Ramos | IC50 | = | 156.0 | nM | 6.81 | Cytotoxicity against human Ramos cells | 23151054 |
| Tyrosine-protein kinase SYK | IC50 | = | 156.0 | nM | 6.81 | Inhibition of SYK in human Ramos cells | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 11900.0 | nM | 4.92 | Inhibition of SYK in human whole blood | 23350847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23350847 | 10.1021/jm301720p | Tyrosine-protein kinase SYK | 3 |
| 23350847 | 10.1021/jm301720p | Unchecked | 3 |
| 23151054 | 10.1021/jm301367c | ADMET | 1 |
| 23151054 | 10.1021/jm301367c | No relevant target | 1 |
| 23151054 | 10.1021/jm301367c | Ramos | 1 |
| 23151054 | 10.1021/jm301367c | Tyrosine-protein kinase SYK | 1 |
| 23350847 | 10.1021/jm301720p | Cytochrome P450 3A4 | 1 |
| 23350847 | 10.1021/jm301720p | Plasma | 1 |
| 23350847 | 10.1021/jm301720p | Caco-2 | 1 |
| 23350847 | 10.1021/jm301720p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine