Compound Detail
CHEMBL5517819
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Cc1cccc(-c2[nH]c(CNC(=O)[C@H](N)Cc3ccccc3)nc2-c2ccc3ncnn3c2)n1
Basic Information
| ChEMBL ID | CHEMBL5517819 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GIXYMNJSHSCLBB-LJQANCHMSA-N |
2
Targets
2
Activities
1
Assay Types
13
PK Parameters
5
Publications
0
Known Names
Molecular Properties
452.5
MW (Da)
2.68
ALogP
7
HBA
3
HBD
126.9
PSA (Ų)
0.35
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 7.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| TGF-beta receptor type-1 CHEMBL4439 | IC50 | 7.77 | 7.77 | 17.0 | 1 |
| Mitogen-activated protein kinase 14 CHEMBL260 | IC50 | 6.36 | 6.36 | 435.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 12529.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 12802.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 1217.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 2667.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 5.233 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 109.4 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 43.14 | ug.mL-1 | Rattus norvegicus |
| Cmax | 1.386 | ug.mL-1 | Rattus norvegicus |
| F | 2.59 | % | Rattus norvegicus |
| T1/2 | 2.24 | hr | Rattus norvegicus |
| T1/2 | 9.14 | hr | Rattus norvegicus |
| Tmax | - | hr | Rattus norvegicus |
| Tmax | 0.11 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| TGF-beta receptor type-1 | IC50 | = | 17.0 | nM | 7.77 | Inhibition of human recombinant GST-tagged ALK5 expressed in baculovirus infecte... | 38508118 |
| Mitogen-activated protein kinase 14 | IC50 | = | 435.0 | nM | 6.36 | Inhibition of human recombinant p38alpha expressed in Escherichia coli incubated... | 38508118 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 38508118 | 10.1016/j.ejmech.2024.116311 | ADMET | 15 |
| 38508118 | 10.1016/j.ejmech.2024.116311 | LX-2 | 5 |
| 38508118 | 10.1016/j.ejmech.2024.116311 | Unchecked | 3 |
| 38508118 | 10.1016/j.ejmech.2024.116311 | Mitogen-activated protein kinase 14 | 1 |
| 38508118 | 10.1016/j.ejmech.2024.116311 | TGF-beta receptor type-1 | 1 |
Data from ChEMBL 36 via Core Engine