Compound Detail
CHEMBL3335387
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CCN1CCN(CC(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cc(C(F)(F)F)ccc3F)n4C)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3335387 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CXXTWUWDVIYTID-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
4
PK Parameters
13
Publications
0
Known Names
Molecular Properties
571.6
MW (Da)
5.24
ALogP
8
HBA
2
HBD
87.5
PSA (Ų)
0.28
QED
2
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.22
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.22 | 8.22 | 6.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| Tyrosine-protein kinase Lck CHEMBL258 | IC50 | 6.62 | 6.62 | 240.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 32.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 40.0 | % | Rattus norvegicus |
| T1/2 | 5.667 | hr | Rattus norvegicus |
| Vd | 12.74 | L.kg-1 | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 6.0 | nM | 8.22 | Inhibition of BRAF V600E mutant (unknown origin) | 25221654 |
| Serine/threonine-protein kinase B-raf | EC50 | = | 100.0 | nM | 7.0 | Inhibition of BRAF (unknown origin)-mediated ERK phosphorylation by cell-based a... | 25221654 |
| Tyrosine-protein kinase Lck | IC50 | = | 240.0 | nM | 6.62 | Inhibition of LCK (unknown origin) | 25221654 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221654 | 10.1021/ml5002272 | HT-29 | 4 |
| 25221654 | 10.1021/ml5002272 | Rattus norvegicus | 4 |
| 25221654 | 10.1021/ml5002272 | Mus musculus | 3 |
| 25221654 | 10.1021/ml5002272 | Serine/threonine-protein kinase B-raf | 2 |
| 25221654 | 10.1021/ml5002272 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 25221654 | 10.1021/ml5002272 | Vascular endothelial growth factor receptor | 1 |
| 25221654 | 10.1021/ml5002272 | Platelet-derived growth factor receptor | 1 |
| 25221654 | 10.1021/ml5002272 | Macrophage colony-stimulating factor 1 receptor | 1 |
| 25221654 | 10.1021/ml5002272 | Tyrosine-protein kinase Lck | 1 |
| 25221654 | 10.1021/ml5002272 | Mast/stem cell growth factor receptor Kit | 1 |
| 25221654 | 10.1021/ml5002272 | Cytochrome P450 3A4 | 1 |
| 25221654 | 10.1021/ml5002272 | Plasma | 1 |
| 25221654 | 10.1021/ml5002272 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine