Compound Detail
CHEMBL401633
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Basic Information
| ChEMBL ID | CHEMBL401633 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NAMQQRIYZTTYCJ-UHFFFAOYSA-N |
5
Targets
7
Activities
1
Assay Types
2
PK Parameters
6
Publications
0
Known Names
Molecular Properties
313.8
MW (Da)
2.82
ALogP
5
HBA
2
HBD
54.2
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 9.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 CHEMBL3778 | IC50 | 9.0 | 9.0 | 1.0 | 1 |
| Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 7.52 | 7.52 | 30.0 | 2 |
| GTPase NRas CHEMBL2079845 | IC50 | 5.75 | 5.75 | 1760.0 | 2 |
| Interleukin-1 receptor-associated kinase 1 CHEMBL3357 | IC50 | 4.64 | 4.64 | 23000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 19.2 | mL.min-1.g-1 | Homo sapiens |
| CL | 49.3 | mL.min-1.g-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 4 | IC50 | = | 1.0 | nM | 9.0 | Inhibition of IRAK4 | 18501603 |
| Receptor-type tyrosine-protein kinase FLT3 | IC50 | = | 30.0 | nM | 7.52 | AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E... | - |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... | - |
| Unchecked | IC50 | = | 30.0 | nM | 7.52 | HotSpot Assay: Table 3 and 4: The HotSpot kinase profiling and screening assays ... | - |
| GTPase NRas | IC50 | = | 1760.0 | nM | 5.75 | AlphaLISA Assay: AlphaScreen SureFire STAT5 (pTyr694;Tyr699) Assay kit (Perkin E... | - |
| GTPase NRas | IC50 | = | 1760.0 | nM | 5.75 | IC50 Kinase Assays: Table 8-10: Compounds were tested in 10-dose IC50 mode with ... | - |
| Interleukin-1 receptor-associated kinase 1 | IC50 | = | 23000.0 | nM | 4.64 | Inhibition of IRAK1 | 18501603 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18501603 | 10.1016/j.bmcl.2008.04.042 | ADMET | 2 |
| 18501603 | 10.1016/j.bmcl.2008.04.042 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 18501603 | 10.1016/j.bmcl.2008.04.042 | Interleukin-1 receptor-associated kinase 1 | 1 |
| 18501603 | 10.1016/j.bmcl.2008.04.042 | PBMC | 1 |
| 18501603 | 10.1016/j.bmcl.2008.04.042 | Cytochrome P450 3A4 | 1 |
| 18501603 | 10.1016/j.bmcl.2008.04.042 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine