Compound Detail
CHEMBL210267
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COc1cccc(-c2c3nc(cc4ccc([nH]4)c(-c4ccccc4)c4nc(cc5ccc2[nH]5)C=C4)C=C3)c1
Basic Information
| ChEMBL ID | CHEMBL210267 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FILLVXUWWGROFW-MKHRQQLVSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
492.6
MW (Da)
8.00
ALogP
3
HBA
2
HBD
66.6
PSA (Ų)
0.26
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 8.23
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HCT-116 CHEMBL394 | IC50 | 8.23 | 8.23 | 5.9 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-116 | IC50 | = | 5.94 | nM | 8.23 | Cytotoxicity against human HCT116 cell line | 16722648 |
| HCT-116 | IC50 | = | 5.94 | nM | 8.23 | Phototoxicity against human HCT116 cells after 24 hrs irradiated with tungsten-h... | 19211252 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19211252 | 10.1016/j.bmc.2009.01.035 | HCT-116 | 8 |
| 16722648 | 10.1021/jm050997m | HCT-116 | 2 |
Data from ChEMBL 36 via Core Engine