Compound Detail
CHEMBL3808421
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CC(=O)c1cc2cc(CCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3808421 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YVTCIYUCPMHKIJ-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
591.7
MW (Da)
6.27
ALogP
5
HBA
2
HBD
81.3
PSA (Ų)
0.22
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 6.79
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | EC50 | 6.79 | 6.79 | 163.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 6.61 | 6.61 | 248.0 | 1 |
| A549 CHEMBL392 | EC50 | 6.53 | 6.53 | 293.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.52 | 6.52 | 303.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.52 | 6.52 | 304.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | EC50 | = | 163.0 | nM | 6.79 | Antiangiogenic activity in HUVEC after 72 hrs by MTT assay | 27010810 |
| HepG2 | EC50 | = | 248.0 | nM | 6.61 | Antiproliferative activity against human HepG2 cells after 72 hrs by MTT assay | 27010810 |
| A549 | EC50 | = | 293.0 | nM | 6.53 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 27010810 |
| NON-PROTEIN TARGET | EC50 | = | 304.0 | nM | 6.52 | Antiangiogenic activity in HRMEC after 72 hrs by MTT assay | 27010810 |
| HT-29 | EC50 | = | 303.0 | nM | 6.52 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 27010810 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27010810 | 10.1021/acs.jmedchem.6b00087 | HepG2 | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | HUVEC | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | NON-PROTEIN TARGET | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | A549 | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | HT-29 | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | Fibroblast growth factor receptor 2 | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | Serine/threonine-protein kinase B-raf | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | Epidermal growth factor receptor | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | Platelet-derived growth factor receptor alpha | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | Proto-oncogene tyrosine-protein kinase Src | 1 |
| 27010810 | 10.1021/acs.jmedchem.6b00087 | Vascular endothelial growth factor receptor 2 | 1 |
Data from ChEMBL 36 via Core Engine