Compound Detail
CHEMBL4580751
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N#Cc1cnc(NCc2ccccc2OC(F)(F)F)nc1NCC12CC3CC(C1)C(NC[C@H]1CC[C@H](O)CC1)C(C3)C2
Basic Information
| ChEMBL ID | CHEMBL4580751 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HZKBCPGIZACHJD-DIRSZTFJSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
584.7
MW (Da)
5.61
ALogP
8
HBA
4
HBD
115.1
PSA (Ų)
0.29
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 9.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Protein kinase C theta type CHEMBL3920 | IC50 | 9.38 | 8.67 | 0.4 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Protein kinase C theta type | IC50 | = | 0.42 | nM | 9.38 | Inhibition of recombinant human full length PKCtheta using biotin-labelled STK s... | 30704835 |
| Protein kinase C theta type | IC50 | = | 11.0 | nM | 7.96 | 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 | 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 |
Data from ChEMBL 36 via Core Engine