Compound Detail
CHEMBL5401016
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O=C(c1ccc(-c2cnn3cccnc23)cc1)N(c1ncccc1C(F)(F)F)[C@@H]1CCCNC1
Basic Information
| ChEMBL ID | CHEMBL5401016 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PVJUNURYXXENSZ-GOSISDBHSA-N |
4
Targets
4
Activities
1
Assay Types
2
PK Parameters
10
Publications
0
Known Names
Molecular Properties
466.5
MW (Da)
4.21
ALogP
6
HBA
1
HBD
75.4
PSA (Ų)
0.49
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.55
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 CHEMBL2929 | IC50 | 5.55 | 5.55 | 2790.0 | 1 |
| Bone marrow cell CHEMBL4296515 | IC50 | 4.67 | 4.67 | 21210.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.45 | 4.45 | 35900.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.24 | 4.24 | 57600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Fu | 0.0041 | - | Homo sapiens |
| Fu | 0.0013 | - | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Proprotein convertase subtilisin/kexin type 9 | IC50 | = | 2790.0 | nM | 5.55 | Inhibition of full length human PCSK9 expressed in human Huh-7 cells by ELISA an... | 37379958 |
| Bone marrow cell | IC50 | = | 21210.0 | nM | 4.67 | Cytotoxicity against rat Bone marrow cell assessed as inhibition of cell growth ... | 37379958 |
| Unchecked | IC50 | = | 35900.0 | nM | 4.45 | Cytotoxicity against human CD34-positive cell assessed as reduction in cell grow... | 37379958 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 57600.0 | nM | 4.24 | Inhibition of hERG by patch clamp assay | 37379958 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37379958 | 10.1016/j.bmcl.2023.129394 | ADMET | 5 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Bone marrow cell | 2 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Unchecked | 2 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Proprotein convertase subtilisin/kexin type 9 | 1 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | No relevant target | 1 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Cytochrome P450 1A2 | 1 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Cytochrome P450 2D6 | 1 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Cytochrome P450 2C9 | 1 |
| 37379958 | 10.1016/j.bmcl.2023.129394 | Cytochrome P450 3A4 | 1 |
Data from ChEMBL 36 via Core Engine