Compound Detail
CHEMBL2347988
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CC(C)(C)NC(=O)c1c[nH]c2ncc(-c3nn(CCC(O)CO)c4ccc(OC(F)F)cc34)nc12
Basic Information
| ChEMBL ID | CHEMBL2347988 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATKOHELMYPRRBT-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
1
PK Parameters
6
Publications
0
Known Names
Molecular Properties
488.5
MW (Da)
2.85
ALogP
8
HBA
4
HBD
138.2
PSA (Ų)
0.30
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 8.7 | 7.3567 | 2.0 | 3 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.38 | 5.38 | 4150.0 | 1 |
| Cytochrome P450 2C9 CHEMBL3397 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.007 | - | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 2.0 | nM | 8.7 | Inhibition of human recombinant truncated SYK (360 to 365 amino acid residues) u... | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 80.0 | nM | 7.1 | Inhibition of SYK in human Ramos cells | 23350847 |
| Tyrosine-protein kinase SYK | IC50 | = | 534.0 | nM | 6.27 | Inhibition of SYK in human whole blood | 23350847 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4150.0 | nM | 5.38 | Inhibition of human ERG channel | 23350847 |
| Cytochrome P450 2C9 | IC50 | = | 8000.0 | nM | 5.1 | Inhibition of CYP2C9 (unknown origin) | 23350847 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23350847 | 10.1021/jm301720p | Tyrosine-protein kinase SYK | 3 |
| 23350847 | 10.1021/jm301720p | Liver microsomes | 2 |
| 23350847 | 10.1021/jm301720p | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 23350847 | 10.1021/jm301720p | Cytochrome P450 2C9 | 1 |
| 23350847 | 10.1021/jm301720p | Plasma | 1 |
| 23350847 | 10.1021/jm301720p | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine