Compound Detail
CHEMBL4453055
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CN(C)CCCN1C(=O)c2ccc3c4c(c(NCCCCCCCNc5cc6c7c(ccc8c7c5C(=O)N(CCCN(C)C)C8=O)C(=O)N(CCCN(C)C)C6=O)cc(c24)C1=O)C(=O)N(CCCN(C)C)C3=O.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL4453055 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FOBROGIEXKOPFG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597995 |
| Active Moiety | CHEMBL4597995 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
999.2
MW (Da)
5.66
ALogP
14
HBA
2
HBD
186.5
PSA (Ų)
0.06
QED
3
Ro5 Violations
26
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.72
Kd 1 meas. best 6.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 6.74 | 6.74 | 181.6 | 1 |
| PNT1A CHEMBL4513131 | IC50 | 5.72 | 5.72 | 1890.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.66 | 5.66 | 2190.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.46 | 5.46 | 3450.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.18 | 5.18 | 6560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 181.6 | nM | 6.74 | Binding affinity to 5'-Biotinylated-AR1 G-quadruplex oligonucleotide (unknown or... | 30188709 |
| PNT1A | IC50 | = | 1890.0 | nM | 5.72 | Cytotoxicity against human PNT1A cells assessed as reduction in cell viability a... | 30188709 |
| DU-145 | IC50 | = | 2190.0 | nM | 5.66 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 30188709 |
| CWR22R | IC50 | = | 3450.0 | nM | 5.46 | Cytotoxicity against human 22Rv1 cells expressing full length androgen receptor ... | 30188709 |
| LNCaP | IC50 | = | 6560.0 | nM | 5.18 | Cytotoxicity against human LNCAP cells expressing androgen receptor T877A point ... | 30188709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30188709 | 10.1021/acs.jmedchem.8b00502 | quadruplex DNA | 4 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | CWR22R | 1 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | LNCaP | 1 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | PC-3 | 1 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | DU-145 | 1 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | PNT1A | 1 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine