Compound Detail
CHEMBL3262358
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N[C@H]1CCCC[C@H]1Nc1cc2nc[nH]c(=O)c2c(Nc2cccc3c(Cl)c[nH]c23)n1
Basic Information
| ChEMBL ID | CHEMBL3262358 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KDXHNAAPPFDXHV-UONOGXRCSA-N |
6
Targets
7
Activities
1
Assay Types
1
PK Parameters
7
Publications
0
Known Names
Molecular Properties
423.9
MW (Da)
3.88
ALogP
6
HBA
5
HBD
124.5
PSA (Ų)
0.34
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK CHEMBL2599 | IC50 | 7.47 | 6.985 | 34.0 | 2 |
| Tyrosine-protein kinase ZAP-70 CHEMBL2803 | IC50 | 6.09 | 6.09 | 815.0 | 1 |
| Tyrosine-protein kinase Lyn CHEMBL3905 | IC50 | 6.0 | 6.0 | 1003.0 | 1 |
| Tyrosine-protein kinase JAK2 CHEMBL2971 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 5.18 | 5.18 | 6664.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 0.3167 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase SYK | IC50 | = | 34.0 | nM | 7.47 | Inhibition of Syk (unknown origin) using 4 uM peptide assessed as product format... | 24726806 |
| Tyrosine-protein kinase SYK | IC50 | = | 320.0 | nM | 6.5 | Inhibition of Syk in anti IgM-stimulated human Ramos cells assessed as BLNK phos... | 24726806 |
| Tyrosine-protein kinase ZAP-70 | IC50 | = | 815.0 | nM | 6.09 | Inhibition of ZAP70 (unknown origin) | 24726806 |
| Tyrosine-protein kinase Lyn | IC50 | = | 1003.0 | nM | 6.0 | Inhibition of Lyn (unknown origin) | 24726806 |
| Tyrosine-protein kinase JAK2 | IC50 | = | 1810.0 | nM | 5.74 | Inhibition of JAK2 (unknown origin) | 24726806 |
| Bone marrow cell | IC50 | = | 6664.0 | nM | 5.18 | Inhibition of IL3 dependent proliferation in C57/B16 mouse bone marrow cells usi... | 24726806 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of human ERG by Q-patch assay | 24726806 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Tyrosine-protein kinase SYK | 3 |
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Tyrosine-protein kinase Lyn | 1 |
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Tyrosine-protein kinase ZAP-70 | 1 |
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Tyrosine-protein kinase JAK2 | 1 |
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Bone marrow cell | 1 |
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 24726806 | 10.1016/j.bmcl.2014.03.075 | Liver microsome | 1 |
Data from ChEMBL 36 via Core Engine