Compound Detail
CHEMBL3808527
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CC(=O)c1cc2cc(NCc3cc(NC(=O)c4ccc(CN5CCC(N(C)C)C5)c(C(F)(F)F)c4)ccc3C)cnc2[nH]1
Basic Information
| ChEMBL ID | CHEMBL3808527 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LRHWVHHPVYFCIX-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
592.7
MW (Da)
6.09
ALogP
6
HBA
3
HBD
93.4
PSA (Ų)
0.20
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 5 meas. best 7.01
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HUVEC CHEMBL613979 | EC50 | 7.01 | 7.01 | 97.0 | 1 |
| HT-29 CHEMBL384 | EC50 | 6.82 | 6.82 | 150.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 6.75 | 6.75 | 179.0 | 1 |
| A549 CHEMBL392 | EC50 | 6.69 | 6.69 | 204.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 6.56 | 6.56 | 275.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HUVEC | EC50 | = | 97.0 | nM | 7.01 | Antiangiogenic activity in HUVEC after 72 hrs by MTT assay | 27010810 |
| HT-29 | EC50 | = | 150.0 | nM | 6.82 | Antiproliferative activity against human HT-29 cells after 72 hrs by MTT assay | 27010810 |
| NON-PROTEIN TARGET | EC50 | = | 179.0 | nM | 6.75 | Antiangiogenic activity in HRMEC after 72 hrs by MTT assay | 27010810 |
| A549 | EC50 | = | 204.0 | nM | 6.69 | Antiproliferative activity against human A549 cells after 72 hrs by MTT assay | 27010810 |
| HepG2 | EC50 | = | 275.0 | nM | 6.56 | Antiproliferative activity against human HepG2 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