Compound Detail
CHEMBL4060057
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CNc1cc(C2(C(=O)Nc3cc(C(=O)Nc4ccc(Cl)c(C(F)(F)F)c4)ccc3C)CC2)ncn1
Basic Information
| ChEMBL ID | CHEMBL4060057 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGBGFESWRCPKLE-UHFFFAOYSA-N |
4
Targets
5
Activities
1
Assay Types
1
PK Parameters
5
Publications
0
Known Names
Molecular Properties
503.9
MW (Da)
5.42
ALogP
5
HBA
3
HBD
96.0
PSA (Ų)
0.42
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906 | IC50 | 9.15 | 9.15 | 0.7 | 1 |
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.55 | 8.155 | 2.8 | 2 |
| Serine/threonine-protein kinase A-Raf CHEMBL1169596 | IC50 | 7.75 | 7.75 | 17.8 | 1 |
| A-375 CHEMBL613859 | IC50 | 4.97 | 4.97 | 10600.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| T1/2 | 1.1 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| RAF proto-oncogene serine/threonine-protein kinase | IC50 | = | 0.7 | nM | 9.15 | Inhibition of CRAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... | 28242553 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 2.8 | nM | 8.55 | Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... | 28242553 |
| Serine/threonine-protein kinase B-raf | IC50 | = | 17.2 | nM | 7.76 | Inhibition of wild-type BRAF (unknown origin) using human His6-tagged MEK1 K97R ... | 28242553 |
| Serine/threonine-protein kinase A-Raf | IC50 | = | 17.8 | nM | 7.75 | Inhibition of ARAF (unknown origin) using human His6-tagged MEK1 K97R mutant as ... | 28242553 |
| A-375 | IC50 | = | 10600.0 | nM | 4.97 | Antiproliferative activity human A375 cells after 72 hrs by cell titer-glo lumin... | 28242553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242553 | 10.1016/j.ejmech.2017.02.041 | Serine/threonine-protein kinase B-raf | 3 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | Serine/threonine-protein kinase A-Raf | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | RAF proto-oncogene serine/threonine-protein kinase | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | A-375 | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | Liver | 1 |
Data from ChEMBL 36 via Core Engine