Compound Detail
CHEMBL4848398
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COc1cccc(C2=NN(C)c3c(c4nc5ccccc5nc4c4ccccc34)C2c2cccc(OC)c2)c1
Basic Information
| ChEMBL ID | CHEMBL4848398 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPXDHZHVLHOKKC-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
6.94
ALogP
6
HBA
0
HBD
59.8
PSA (Ų)
0.19
QED
2
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 4.44
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HepG2 CHEMBL395 | IC50 | 4.44 | 4.44 | 36320.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 4.25 | 4.25 | 55960.0 | 1 |
| KB CHEMBL398 | IC50 | 4.19 | 4.19 | 64410.0 | 1 |
| MCF7 CHEMBL387 | IC50 | 4.15 | 4.15 | 70660.0 | 1 |
| Bacillus subtilis CHEMBL359 | IC50 | 4.04 | 4.04 | 90770.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HepG2 | IC50 | = | 36320.0 | nM | 4.44 | Cytotoxicity against human HepG2 cells assessed as cell viability measured by MT... | 33895275 |
| Unchecked | IC50 | = | 55960.0 | nM | 4.25 | Cytotoxicity against human Lu1 cells assessed as cell viability measured by MTT ... | 33895275 |
| KB | IC50 | = | 64410.0 | nM | 4.19 | Cytotoxicity against human KB cells assessed as cell viability measured by MTT a... | 33895275 |
| MCF7 | IC50 | = | 70660.0 | nM | 4.15 | Cytotoxicity against human MCF7 cells assessed as cell viability measured by MTT... | 33895275 |
| Bacillus subtilis | IC50 | = | 90770.0 | nM | 4.04 | Antibacterial activity against Bacillus subtilis measured by broth microdilution... | 33895275 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33895275 | 10.1016/j.bmcl.2021.128054 | KB | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | HepG2 | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Unchecked | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | MCF7 | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | HEK293 | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Staphylococcus aureus | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Bacillus subtilis | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Limosilactobacillus fermentum | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Escherichia | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Pseudomonas aeruginosa | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Salmonella enterica | 1 |
| 33895275 | 10.1016/j.bmcl.2021.128054 | Candida albicans | 1 |
Data from ChEMBL 36 via Core Engine