Compound Detail
CHEMBL4468209
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CN(C)CCCn1c(=O)c2ccc3c(=O)n(CCCN(C)C)c(=O)c4c5[nH]c6ccccc6[nH]c5c(c1=O)c2c34.Cl.Cl
Basic Information
| ChEMBL ID | CHEMBL4468209 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MBQMEJLRSLNHAG-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4594805 |
| Active Moiety | CHEMBL4594805 |
7
Targets
7
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
540.6
MW (Da)
2.49
ALogP
8
HBA
2
HBD
116.2
PSA (Ų)
0.23
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.0
Kd 2 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| CWR22R CHEMBL612657 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| quadruplex DNA CHEMBL3832742 | Kd | 7.75 | 7.75 | 17.9 | 1 |
| DU-145 CHEMBL613508 | IC50 | 7.1 | 7.1 | 80.0 | 1 |
| LNCaP CHEMBL612518 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 6.75 | 6.75 | 180.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 6.71 | 6.71 | 195.7 | 1 |
| PNT1A CHEMBL4513131 | IC50 | 6.55 | 6.55 | 280.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| CWR22R | IC50 | = | 10.0 | nM | 8.0 | Cytotoxicity against human 22Rv1 cells expressing full length androgen receptor ... | 30188709 |
| quadruplex DNA | Kd | = | 17.9 | nM | 7.75 | Binding affinity to 5'-Biotinylated-AR1 G-quadruplex oligonucleotide (unknown or... | 30188709 |
| DU-145 | IC50 | = | 80.0 | nM | 7.1 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 30188709 |
| LNCaP | IC50 | = | 140.0 | nM | 6.85 | Cytotoxicity against human LNCAP cells expressing androgen receptor T877A point ... | 30188709 |
| PC-3 | IC50 | = | 180.0 | nM | 6.75 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 30188709 |
| Unchecked | Kd | = | 195.7 | nM | 6.71 | Binding affinity to 5'-Biotinylated-AGTGAGAGTGAGAGAGAGAGTGAGAGTGAGAGTGA ssDNA (u... | 30188709 |
| PNT1A | IC50 | = | 280.0 | nM | 6.55 | Cytotoxicity against human PNT1A cells assessed as reduction in cell viability a... | 30188709 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30188709 | 10.1021/acs.jmedchem.8b00502 | quadruplex DNA | 40 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | CWR22R | 8 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | PC-3 | 7 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | Unchecked | 7 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | ADMET | 3 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | DU-145 | 3 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | LNCaP | 1 |
| 30188709 | 10.1021/acs.jmedchem.8b00502 | PNT1A | 1 |
Data from ChEMBL 36 via Core Engine