Compound Detail
CHEMBL4566017
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CN(C)CCCN1C(=O)c2ccc3c4c(c5[nH]c(=O)c(=O)[nH]c5c(c24)C1=O)C(=O)N(CCCN(C)C)C3=O.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4566017 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UQFQRXMFGFRPLA-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4595144 |
| Active Moiety | CHEMBL4595144 |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
520.5
MW (Da)
0.47
ALogP
8
HBA
2
HBD
147.0
PSA (Ų)
0.25
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.86
Kd 1 meas. best 7.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.42 | 7.42 | 38.3 | 1 |
| PNT1A CHEMBL4513131 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 4.99 | 4.99 | 10330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 38.3 | nM | 7.42 | Binding affinity to 5'-Biotinylated-AR1 G-quadruplex oligonucleotide (unknown or... | 30188709 |
| PNT1A | IC50 | = | 1370.0 | nM | 5.86 | Cytotoxicity against human PNT1A cells assessed as reduction in cell viability a... | 30188709 |
| LNCaP | IC50 | = | 10330.0 | nM | 4.99 | 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