Compound Detail
CHEMBL4558509
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CN(C)CCN1C(=O)c2ccc3c4c(c(NCC(=O)Nc5ccc(O)c(CO)c5)cc(c24)C1=O)C(=O)N(CCN(C)C)C3=O.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4558509 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NBEBCXZXGWHQIP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597751 |
| Active Moiety | CHEMBL4597751 |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
602.6
MW (Da)
1.40
ALogP
10
HBA
4
HBD
162.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.84
Kd 1 meas. best 7.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.36 | 7.36 | 43.9 | 1 |
| PNT1A CHEMBL4513131 | IC50 | 5.84 | 5.84 | 1440.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.52 | 5.52 | 3040.0 | 1 |
| CWR22R CHEMBL612657 | IC50 | 5.43 | 5.43 | 3690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 43.9 | nM | 7.36 | Binding affinity to 5'-Biotinylated-AR1 G-quadruplex oligonucleotide (unknown or... | 30188709 |
| PNT1A | IC50 | = | 1440.0 | nM | 5.84 | Cytotoxicity against human PNT1A cells assessed as reduction in cell viability a... | 30188709 |
| LNCaP | IC50 | = | 3040.0 | nM | 5.52 | Cytotoxicity against human LNCAP cells expressing androgen receptor T877A point ... | 30188709 |
| CWR22R | IC50 | = | 3690.0 | nM | 5.43 | Cytotoxicity against human 22Rv1 cells expressing full length androgen receptor ... | 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