Compound Detail
CHEMBL4643578
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COC(=O)N1CCN(C(=O)c2ccc(-c3cnn4c(N)c(-c5ccccc5)c(NC5CC(C)(C)N(C)C(C)(C)C5)nc34)cc2)CC1
Basic Information
| ChEMBL ID | CHEMBL4643578 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZTIHSLVMCONHQU-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
624.8
MW (Da)
5.23
ALogP
9
HBA
2
HBD
121.3
PSA (Ų)
0.31
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET CHEMBL3430904 | IC50 | 7.82 | 7.82 | 15.0 | 1 |
| TEL/KDR CHEMBL4630759 | IC50 | 6.05 | 6.05 | 890.0 | 1 |
| LC-2-ad CHEMBL2366260 | IC50 | 5.89 | 5.89 | 1300.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.12 | 5.12 | 7500.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 1749.41 | ng.hr.mL-1 | Mus musculus |
| AUC | 5435.67 | ng.hr.mL-1 | Mus musculus |
| CL | 19.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 940.0 | nM | Mus musculus |
| Cmax | 820.0 | nM | Mus musculus |
| F | 62.0 | % | Mus musculus |
| T1/2 | 3.7 | hr | Mus musculus |
| T1/2 | 3.7 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET | IC50 | = | 3.3 | nM | 8.48 | Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assess... | 32292564 |
| Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET | IC50 | = | 15.0 | nM | 7.82 | Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells asses... | 32292564 |
| TEL/KDR | IC50 | = | 890.0 | nM | 6.05 | Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed... | 32292564 |
| LC-2-ad | IC50 | = | 1300.0 | nM | 5.89 | Cytotoxicity against human LC2/ad cells assessed as reduction in cell viability ... | 32292564 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 7500.0 | nM | 5.12 | Displacement of [3H]-dofetilide from human ERG expressed in CHO cells incubated ... | 32292564 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32292564 | 10.1021/acsmedchemlett.0c00015 | ADMET | 13 |
| 32292564 | 10.1021/acsmedchemlett.0c00015 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 2 |
| 32292564 | 10.1021/acsmedchemlett.0c00015 | Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET | 1 |
| 32292564 | 10.1021/acsmedchemlett.0c00015 | TEL/KDR | 1 |
| 32292564 | 10.1021/acsmedchemlett.0c00015 | LC-2-ad | 1 |
| 32292564 | 10.1021/acsmedchemlett.0c00015 | Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET | 1 |
Data from ChEMBL 36 via Core Engine