Compound Detail
CHEMBL5590543
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Cc1cc(-c2c[nH]c3ncc(-c4ccc(C5CCN(C6CN(c7ccc8c(c7)C(=O)N(C7CCC(=O)NC7=O)C8=O)C6)CC5)cc4)nc23)ccc1C(=O)N(C)C
Basic Information
| ChEMBL ID | CHEMBL5590543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LXGXWTBAJXFYLG-UHFFFAOYSA-N |
2
Targets
2
Activities
2
Assay Types
20
PK Parameters
8
Publications
0
Known Names
Molecular Properties
750.9
MW (Da)
4.77
ALogP
9
HBA
2
HBD
151.9
PSA (Ų)
0.22
QED
1
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.89
IC50 1 meas. best 7.51
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| T-cell line CHEMBL614685 | EC50 | 7.89 | 7.89 | 12.9 | 1 |
| Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749 | IC50 | 7.51 | 7.51 | 30.9 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 16383.59 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 16760.71 | ng.hr.mL-1 | Mus musculus |
| AUC | 136933.13 | ng.hr.mL-1 | Mus musculus |
| CL | 1.4 | mL.min-1.g-1 | Homo sapiens |
| CL | 5.54 | mL.min-1.kg-1 | Homo sapiens |
| CL | 18.4 | mL.min-1.g-1 | Mus musculus |
| CL | 16.6 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 2.086 | ug.mL-1 | Rattus norvegicus |
| Cmax | 3.003 | ug.mL-1 | Mus musculus |
| Cmax | 10.9 | ug.mL-1 | Mus musculus |
| F | 81.7 | % | Mus musculus |
| MRT | 9.62 | hr | Rattus norvegicus |
| T1/2 | 6.58 | hr | Rattus norvegicus |
| T1/2 | 16.5 | hr | Homo sapiens |
| T1/2 | 1.255 | hr | Mus musculus |
| T1/2 | 3.13 | hr | Mus musculus |
| T1/2 | 4.33 | hr | Mus musculus |
| Tmax | 1.0 | hr | Rattus norvegicus |
| Tmax | 0.08 | hr | Mus musculus |
| Tmax | 4.0 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| T-cell line | EC50 | = | 12.87 | nM | 7.89 | Immunostimulatory activity in human T cell assessed as increase in IL-2 secretio... | 39084610 |
| Mitogen-activated protein kinase kinase kinase kinase 1 | IC50 | = | 30.9 | nM | 7.51 | Inhibition of HPK1 (unknown origin) | 39084610 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 39084610 | 10.1021/acs.jmedchem.4c00644 | ADMET | 33 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | Protein cereblon/MAP4K1 | 15 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | Jurkat | 13 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | T-cell line | 3 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | CT26 | 2 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | Mitogen-activated protein kinase kinase kinase kinase 1 | 1 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | Mitogen-activated protein kinase kinase kinase kinase 3 | 1 |
| 39084610 | 10.1021/acs.jmedchem.4c00644 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine