Compound Detail
CHEMBL4101717
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Cc1ccc(C(=O)Nc2ccc(Cl)c(C(F)(F)F)c2)cc1NC(=O)C1(c2cc(NCCN3CCN(C)CC3)ncn2)CC1
Basic Information
| ChEMBL ID | CHEMBL4101717 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZGVBLQNMMAGUTR-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
616.1
MW (Da)
5.04
ALogP
7
HBA
3
HBD
102.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.86
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 7.86 | 7.86 | 13.9 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 6.15 | 6.15 | 710.0 | 1 |
| COLO 205 CHEMBL614561 | IC50 | 6.14 | 6.14 | 730.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 6.08 | 6.08 | 830.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.74 | 5.74 | 1810.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 13.9 | nM | 7.86 | Inhibition of recombinant human N-terminal GST-tagged BRAF catalytic domain (416... | 28242553 |
| MV4-11 | IC50 | = | 540.0 | nM | 6.27 | Antiproliferative activity human MV4-11 cells after 72 hrs by cell titer-glo lum... | 28242553 |
| Unchecked | IC50 | = | 710.0 | nM | 6.15 | Antiproliferative activity human SW579 cells after 72 hrs by cell titer-glo lumi... | 28242553 |
| COLO 205 | IC50 | = | 730.0 | nM | 6.14 | Antiproliferative activity human COLO205 cells after 72 hrs by cell titer-glo lu... | 28242553 |
| SK-MEL-2 | IC50 | = | 830.0 | nM | 6.08 | Antiproliferative activity human SK-MEL-2 cells after 72 hrs by cell titer-glo l... | 28242553 |
| A-375 | IC50 | = | 1810.0 | nM | 5.74 | Antiproliferative activity human A375 cells after 72 hrs by cell titer-glo lumin... | 28242553 |
| HepG2 | IC50 | = | 1810.0 | nM | 5.74 | Antiproliferative activity human HepG2 cells after 72 hrs by cell titer-glo lumi... | 28242553 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28242553 | 10.1016/j.ejmech.2017.02.041 | Serine/threonine-protein kinase B-raf | 2 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | A-375 | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | SK-MEL-2 | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | COLO 205 | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | MV4-11 | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | HepG2 | 1 |
| 28242553 | 10.1016/j.ejmech.2017.02.041 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine