Compound Detail
CHEMBL4444654
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COc1ccc(CNCCCN2C(=O)c3ccc4c5c(ccc(c35)C2=O)C(=O)N(CCCNCc2ccc(OC)c(OC)c2OC)C4=O)c(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL4444654 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FCHFNNGGNLUVIH-UHFFFAOYSA-N |
2
Targets
6
Activities
1
Assay Types
8
PK Parameters
6
Publications
0
Known Names
Molecular Properties
740.8
MW (Da)
4.44
ALogP
12
HBA
2
HBD
154.2
PSA (Ų)
0.11
QED
2
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 6.2
Target Activity Profile
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.3 | 10'-5/M | - |
| Ka | 4.2 | 10'-5/M | - |
| Ka | 17.11 | 10'-5/M | - |
| Ka | 18.9 | 10'-5/M | - |
| Ka | - | - | - |
| Ka | - | - | - |
| Ka | 15.71 | 10'-5/M | - |
| Ka | 7.06 | 10'-5/M | - |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| PC-3 | IC50 | = | 630.0 | nM | 6.2 | Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... | 31158753 |
| PC-3 | IC50 | = | 970.0 | nM | 6.01 | Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... | 31158753 |
| PC-3 | IC50 | = | 1360.0 | nM | 5.87 | Cytotoxicity against human PC3 cells assessed as decrease in cell viability afte... | 31158753 |
| DU-145 | IC50 | = | 1720.0 | nM | 5.76 | Cytotoxicity against human DU145 cells assessed as decrease in cell viability af... | 31158753 |
| DU-145 | IC50 | = | 2260.0 | nM | 5.65 | Cytotoxicity against human DU145 cells assessed as decrease in cell viability af... | 31158753 |
| DU-145 | IC50 | = | 3460.0 | nM | 5.46 | Cytotoxicity against human DU145 cells assessed as decrease in cell viability af... | 31158753 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31158753 | 10.1016/j.ejmech.2019.05.066 | PC-3 | 16 |
| 31158753 | 10.1016/j.ejmech.2019.05.066 | quadruplex DNA | 15 |
| 31158753 | 10.1016/j.ejmech.2019.05.066 | DU-145 | 11 |
| 31158753 | 10.1016/j.ejmech.2019.05.066 | Mitogen-activated protein kinase; ERK1/ERK2 | 3 |
| 31158753 | 10.1016/j.ejmech.2019.05.066 | Unchecked | 3 |
| 31158753 | 10.1016/j.ejmech.2019.05.066 | RAC-alpha serine/threonine-protein kinase | 2 |
Data from ChEMBL 36 via Core Engine