Compound Detail
CHEMBL4565909
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CN(C)CCN1C(=O)c2ccc3c4c(c(NCCc5ccc(O)c(CN(C)C)c5)cc(c24)C1=O)C(=O)N(CCN(C)C)C3=O.Cl.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4565909 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GFZIMMGWEXDYIT-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597045 |
| Active Moiety | CHEMBL4597045 |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
600.7
MW (Da)
2.58
ALogP
9
HBA
2
HBD
116.7
PSA (Ų)
0.30
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.0
Kd 1 meas. best 7.47
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.47 | 7.47 | 34.2 | 1 |
| CWR22R CHEMBL612657 | IC50 | 7.0 | 7.0 | 100.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 6.52 | 6.52 | 300.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.5 | 6.5 | 320.0 | 1 |
| PNT1A CHEMBL4513131 | IC50 | 6.46 | 6.46 | 350.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.41 | 6.41 | 390.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 34.2 | nM | 7.47 | Binding affinity to 5'-Biotinylated-AR1 G-quadruplex oligonucleotide (unknown or... | 30188709 |
| CWR22R | IC50 | = | 100.0 | nM | 7.0 | Cytotoxicity against human 22Rv1 cells expressing full length androgen receptor ... | 30188709 |
| DU-145 | IC50 | = | 300.0 | nM | 6.52 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 30188709 |
| PC-3 | IC50 | = | 320.0 | nM | 6.5 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 30188709 |
| PNT1A | IC50 | = | 350.0 | nM | 6.46 | Cytotoxicity against human PNT1A cells assessed as reduction in cell viability a... | 30188709 |
| LNCaP | IC50 | = | 390.0 | nM | 6.41 | 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 | 6 |
| 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