Compound Detail
CHEMBL5193942
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C=CC(=O)N1CC=C(c2c[nH]c3ncnc(-c4ccc(CNC(=O)c5ccccc5)c(F)c4)c23)CC1
Basic Information
| ChEMBL ID | CHEMBL5193942 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MLZFQUIEECNEMP-UHFFFAOYSA-N |
5
Targets
6
Activities
1
Assay Types
13
PK Parameters
16
Publications
0
Known Names
Molecular Properties
481.5
MW (Da)
4.50
ALogP
4
HBA
2
HBD
91.0
PSA (Ų)
0.40
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK CHEMBL5251 | IC50 | 9.15 | 8.99 | 0.7 | 2 |
| Rec1 CHEMBL4483266 | IC50 | 8.77 | 8.77 | 1.7 | 1 |
| TMD8 CHEMBL4296503 | IC50 | 8.59 | 8.59 | 2.6 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.36 | 5.36 | 4380.0 | 1 |
| DOHH-2 CHEMBL2366181 | IC50 | 5.28 | 5.28 | 5263.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1471.35 | ng.hr.mL-1 | Mus musculus |
| AUC | 718.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 718.33 | ng.hr.mL-1 | Mus musculus |
| AUC | 1472.06 | ng.hr.mL-1 | Mus musculus |
| CL | 47.83 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 4662.22 | nM | Mus musculus |
| Cmax | 2994.62 | nM | Mus musculus |
| F | 40.98 | % | Mus musculus |
| T1/2 | 0.67 | hr | Mus musculus |
| T1/2 | 0.59 | hr | Mus musculus |
| Tmax | 0.03 | hr | Mus musculus |
| Tmax | 0.39 | hr | Mus musculus |
| Vd | 2.79 | L.kg-1 | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Tyrosine-protein kinase BTK | IC50 | = | 0.7 | nM | 9.15 | Inhibition of BTK (unknown origin) measured by ADP-Glo assay | 35939993 |
| Tyrosine-protein kinase BTK | IC50 | = | 1.49 | nM | 8.83 | Inhibition of BTK in human TMD8 cells assessed as inhibition of BTK autophosphor... | 35939993 |
| Rec1 | IC50 | = | 1.7 | nM | 8.77 | Antiproliferative activity against human REC1 cells incubated for 72 hrs by Cell... | 35939993 |
| TMD8 | IC50 | = | 2.6 | nM | 8.59 | Antiproliferative activity against human TMD8 cells incubated for 72 hrs by Cell... | 35939993 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 4380.0 | nM | 5.36 | Inhibition of hERG | 35939993 |
| DOHH-2 | IC50 | = | 5263.0 | nM | 5.28 | Antiproliferative activity against human DOHH-2 cells incubated for 72 hrs by Ce... | 35939993 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 35939993 | 10.1016/j.ejmech.2022.114611 | ADMET | 19 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | TMD8 | 15 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Unchecked | 12 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Tyrosine-protein kinase BTK | 3 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Receptor tyrosine-protein kinase erbB-4 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Tyrosine-protein kinase JAK3 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Epidermal growth factor receptor | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Rec1 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Pfeiffer | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | OCI-Ly3 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | SUD4 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | DOHH-2 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | SU-DHL-6 | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Raji | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Ramos | 1 |
| 35939993 | 10.1016/j.ejmech.2022.114611 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine