Compound Detail
CHEMBL4439157
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Cc1ccc(C(=O)Nc2ccc(OCCCN3CCOCC3)c(C(F)(F)F)c2)cc1NC(=O)C1(c2ncnc3[nH]ccc23)CC1
Basic Information
| ChEMBL ID | CHEMBL4439157 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RXLHCIWVMZDCTH-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
622.6
MW (Da)
5.31
ALogP
7
HBA
3
HBD
121.5
PSA (Ų)
0.21
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.13
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf CHEMBL5145 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.1 | 6.1 | 800.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.85 | 5.85 | 1400.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 5.64 | 5.64 | 2300.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.47 | 5.47 | 3400.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.2 | 5.2 | 6300.0 | 1 |
| A-375 CHEMBL613859 | IC50 | 5.19 | 5.19 | 6400.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Serine/threonine-protein kinase B-raf | IC50 | = | 7.4 | nM | 8.13 | Inhibition of human GST-tagged BRAF V600E mutant (416 to 766 residues) using hum... | 30529543 |
| MV4-11 | IC50 | = | 800.0 | nM | 6.1 | Antiproliferative activity against human MV4-11 cells after 72 hrs by Cell-Titer... | 30529543 |
| SK-MEL-2 | IC50 | = | 1400.0 | nM | 5.85 | Antiproliferative activity against human SK-MEL-2 cells after 72 hrs by Cell-Tit... | 30529543 |
| HepG2 | IC50 | = | 2300.0 | nM | 5.64 | Antiproliferative activity against human HepG2 cells after 72 hrs by Cell-Titer ... | 30529543 |
| Unchecked | IC50 | = | 3400.0 | nM | 5.47 | Antiproliferative activity against human SW579 cells after 72 hrs by Cell-Titer ... | 30529543 |
| HT-29 | IC50 | = | 6300.0 | nM | 5.2 | Antiproliferative activity against human HT-29 cells after 72 hrs by Cell-Titer ... | 30529543 |
| A-375 | IC50 | = | 6400.0 | nM | 5.19 | Antiproliferative activity against human A375 cells after 72 hrs by Cell-Titer G... | 30529543 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30529543 | 10.1016/j.ejmech.2018.11.033 | Serine/threonine-protein kinase B-raf | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | No relevant target | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | A-375 | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | SK-MEL-2 | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | HT-29 | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | MV4-11 | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | HepG2 | 1 |
| 30529543 | 10.1016/j.ejmech.2018.11.033 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine