Compound Detail
CHEMBL4799481
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C=CC(=O)Nc1ccc(C(=O)Nc2ccc(NC(=O)c3cccc(-c4ccn[nH]4)n3)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4799481 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NUDCZAJYSINQGK-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
4.10
ALogP
5
HBA
4
HBD
128.9
PSA (Ų)
0.31
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 6 meas. best 6.15
IC50 1 meas. best 7.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 1 CHEMBL3357 | IC50 | 7.33 | 7.33 | 47.0 | 1 |
| OCI-LY19 CHEMBL4483262 | EC50 | 6.15 | 6.15 | 710.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.59 | 5.2467 | 2540.0 | 3 |
| OCI-Ly7 CHEMBL4523564 | EC50 | 5.29 | 5.29 | 5160.0 | 1 |
| TMD8 CHEMBL4296503 | EC50 | 5.28 | 5.28 | 5260.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Interleukin-1 receptor-associated kinase 1 | IC50 | = | 47.0 | nM | 7.33 | Inhibition of recombinant IRAK1 (unknown origin) by Invitrogen adapta assay | 33214835 |
| OCI-LY19 | EC50 | = | 710.0 | nM | 6.15 | Cytotoxicity against human OCILY19 cells expressing MYD88 mutant assessed as cel... | 33214835 |
| Unchecked | EC50 | = | 2540.0 | nM | 5.59 | Cytotoxicity against human BCWM1 cells expressing MYD88 mutant assessed as cell ... | 33214835 |
| Unchecked | EC50 | = | 4910.0 | nM | 5.31 | Cytotoxicity against human MWCL1 cells expressing MYD88 mutant assessed as cell ... | 33214835 |
| OCI-Ly7 | EC50 | = | 5160.0 | nM | 5.29 | Cytotoxicity against human OCILY7 cells expressing MYD88 mutant assessed as cell... | 33214835 |
| TMD8 | EC50 | = | 5260.0 | nM | 5.28 | Cytotoxicity against human TMD8 cells expressing MYD88 mutant assessed as cell k... | 33214835 |
| Unchecked | EC50 | = | 14600.0 | nM | 4.84 | Cytotoxicity against human HBL1 cells expressing MYD88 mutant assessed as cell k... | 33214835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Unchecked | 3 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Interleukin-1 receptor-associated kinase 1 | 2 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Interleukin-1 receptor-associated kinase 4 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | TMD8 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | OCI-Ly3 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | OCI-Ly7 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | OCI-LY19 | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | Ramos | 1 |
| 33214835 | 10.1021/acsmedchemlett.0c00378 | RPMI-8226 | 1 |
Data from ChEMBL 36 via Core Engine