Compound Detail
CHEMBL4436828
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CN(C)CCCN1C(=O)c2ccc3c4c(c(NCCCCNc5cc6c7c(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 | CHEMBL4436828 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CFGHLBCHFDGLES-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4598259 |
| Active Moiety | CHEMBL4598259 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
957.1
MW (Da)
4.49
ALogP
14
HBA
2
HBD
186.5
PSA (Ų)
0.08
QED
2
Ro5 Violations
23
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.71
Kd 1 meas. best 7.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| quadruplex DNA CHEMBL3832742 | Kd | 7.03 | 7.03 | 92.5 | 1 |
| LNCaP CHEMBL612518 | IC50 | 5.71 | 5.71 | 1930.0 | 1 |
| PNT1A CHEMBL4513131 | IC50 | 5.61 | 5.61 | 2480.0 | 1 |
| DU-145 CHEMBL613508 | IC50 | 5.47 | 5.47 | 3390.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.0 | 5.0 | 10110.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| quadruplex DNA | Kd | = | 92.5 | nM | 7.03 | Binding affinity to 5'-Biotinylated-AR1 G-quadruplex oligonucleotide (unknown or... | 30188709 |
| LNCaP | IC50 | = | 1930.0 | nM | 5.71 | Cytotoxicity against human LNCAP cells expressing androgen receptor T877A point ... | 30188709 |
| PNT1A | IC50 | = | 2480.0 | nM | 5.61 | Cytotoxicity against human PNT1A cells assessed as reduction in cell viability a... | 30188709 |
| DU-145 | IC50 | = | 3390.0 | nM | 5.47 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 30188709 |
| PC-3 | IC50 | = | 10110.0 | nM | 5.0 | Cytotoxicity against human PC3 cells assessed as reduction in cell viability aft... | 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