Compound Detail
CHEMBL4213026
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Basic Information
| ChEMBL ID | CHEMBL4213026 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CMDOSIDDAJJPMV-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
254.3
MW (Da)
2.01
ALogP
4
HBA
1
HBD
51.9
PSA (Ų)
0.78
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.33
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL2331061 | IC50 | 5.33 | 5.33 | 4660.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.54 | 4.54 | 28890.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 4.46 | 4.46 | 35100.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.44 | 4.44 | 36540.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 4660.0 | nM | 5.33 | Inhibition of full-length GST-tagged mouse BRAF V600E mutant using recombinant h... | 29934244 |
| A-375 | IC50 | = | 28890.0 | nM | 4.54 | Antiproliferative activity against human A375 cells harboring BRAF V600E mutant ... | 29934244 |
| HT-29 | IC50 | = | 35100.0 | nM | 4.46 | Antiproliferative activity against human HT-29 cells harboring BRAF V600E mutant... | 29934244 |
| Unchecked | IC50 | = | 36540.0 | nM | 4.44 | Antiproliferative activity against human WM1361 cells harboring wild-type BRAF a... | 29934244 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29934244 | 10.1016/j.bmcl.2018.06.028 | Serine/threonine-protein kinase B-raf | 1 |
| 29934244 | 10.1016/j.bmcl.2018.06.028 | Unchecked | 1 |
| 29934244 | 10.1016/j.bmcl.2018.06.028 | A-375 | 1 |
| 29934244 | 10.1016/j.bmcl.2018.06.028 | HT-29 | 1 |
Data from ChEMBL 36 via Core Engine