Compound Detail
CHEMBL4575526
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CSc1ncccc1CNc1ncc(C#N)c(NCC23CC4CC(C2)C(NC[C@H]2CC[C@H](O)CC2)C(C4)C3)n1
Basic Information
| ChEMBL ID | CHEMBL4575526 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YMYFRDZTZVZUPF-MNJXXUMNSA-N |
1
Targets
2
Activities
1
Assay Types
7
PK Parameters
5
Publications
0
Known Names
Molecular Properties
547.8
MW (Da)
4.82
ALogP
9
HBA
4
HBD
118.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 9.36 | 8.68 | 0.4 | 2 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 248.0 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 145.0 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 66.7 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 22.64 | nM | Rattus norvegicus |
| F | 58.3 | % | Rattus norvegicus |
| T1/2 | 3.97 | hr | Rattus norvegicus |
| Tmax | 3.33 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 0.44 | nM | 9.36 | Inhibition of recombinant human full length PKCtheta using biotin-labelled STK s... | 30704835 |
| Protein kinase C theta type | IC50 | = | 10.0 | nM | 8.0 | Inhibition of PKCtheta in human Jurkat cells assessed as reduction in IL2 produc... | 30704835 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30704835 | 10.1016/j.bmc.2019.01.019 | ADMET | 8 |
| 30704835 | 10.1016/j.bmc.2019.01.019 | Protein kinase C theta type | 2 |
| 30704835 | 10.1016/j.bmc.2019.01.019 | Cytochrome P450 3A4 | 1 |
| 30704835 | 10.1016/j.bmc.2019.01.019 | No relevant target | 1 |
| 30704835 | 10.1016/j.bmc.2019.01.019 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine