Compound Detail
CHEMBL4639022
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CN1C(C)(C)CC(Nc2nc3c(-c4ccc(C(=O)N5CCN(S(C)(=O)=O)CC5)cc4)cnn3c(N)c2-c2ccccc2)CC1(C)C
Basic Information
| ChEMBL ID | CHEMBL4639022 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WOEVJDXDZJWENO-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
644.9
MW (Da)
4.43
ALogP
9
HBA
2
HBD
129.2
PSA (Ų)
0.32
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.21
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET CHEMBL3430904 | IC50 | 8.21 | 8.21 | 6.2 | 1 |
| Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET CHEMBL3430888 | IC50 | 8.2 | 8.2 | 6.3 | 1 |
| TEL/KDR CHEMBL4630759 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
| LC-2-ad CHEMBL2366260 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.85 | 4.85 | 14000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 315.98 | ng.hr.mL-1 | Mus musculus |
| AUC | 219.25 | ng.hr.mL-1 | Mus musculus |
| CL | 110.0 | mL.min-1.kg-1 | Mus musculus |
| Cmax | 450.0 | nM | Mus musculus |
| Cmax | 100.0 | nM | Mus musculus |
| F | 14.0 | % | Mus musculus |
| T1/2 | 1.6 | hr | Mus musculus |
| T1/2 | 2.2 | hr | Mus musculus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Coiled-coil domain-containing protein 6/Tyrosine-protein kinase receptor RET | IC50 | = | 6.2 | nM | 8.21 | Inhibition of CCDC6/RET (unknown origin) transfected in human LC2/ad cells asses... | 32292564 |
| Kinesin-1 heavy chain/ Tyrosine-protein kinase receptor RET | IC50 | = | 6.3 | nM | 8.2 | Inhibition of KIF5B-RET (unknown origin) transfected in mouse Ba/F3 cells assess... | 32292564 |
| TEL/KDR | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of TEL/KDR (unknown origin) transfected in mouse Ba/F3 cells assessed... | 32292564 |
| LC-2-ad | IC50 | = | 2800.0 | nM | 5.55 | Cytotoxicity against human LC2/ad cells assessed as reduction in cell viability ... | 32292564 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 14000.0 | nM | 4.85 | 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 | 9 |
| 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