Compound Detail
CHEMBL3335384
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CC(C)N1CCC(C(=O)Nc2cc(Oc3ccc4c(c3)nc(Nc3cccc(C(C)(C)C)c3)n4C)ccn2)CC1
Basic Information
| ChEMBL ID | CHEMBL3335384 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XTXLNRXRPGKTRM-UHFFFAOYSA-N |
1
Targets
2
Activities
2
Assay Types
4
PK Parameters
4
Publications
0
Known Names
Molecular Properties
540.7
MW (Da)
6.86
ALogP
7
HBA
2
HBD
84.3
PSA (Ų)
0.27
QED
2
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 1 meas. best 7.0
IC50 1 meas. best 7.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.7 | 7.7 | 20.0 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 90.0 | mL.min-1.kg-1 | Rattus norvegicus |
| F | 15.0 | % | Rattus norvegicus |
| T1/2 | 4.183 | hr | Rattus norvegicus |
| Vd | 17.78 | 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 | = | 20.0 | nM | 7.7 | 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 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25221654 | 10.1021/ml5002272 | Rattus norvegicus | 4 |
| 25221654 | 10.1021/ml5002272 | Serine/threonine-protein kinase B-raf | 2 |
| 25221654 | 10.1021/ml5002272 | Cytochrome P450 3A4 | 1 |
| 25221654 | 10.1021/ml5002272 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine