Compound Detail
CHEMBL3936613
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Cc1cc2c(c(O)c1-c1c(C)cc3c(c1O)/C(=C/NC1CCCCC1)C(=O)C(O)=C3C(C)C)/C(=C/NC1CCCCC1)C(=O)C(O)=C2C(C)C
Basic Information
| ChEMBL ID | CHEMBL3936613 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LECHAYNFUGXLGQ-NAZWXXJZSA-N |
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
680.9
MW (Da)
8.92
ALogP
8
HBA
6
HBD
139.1
PSA (Ų)
0.16
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.68 | 4.4567 | 20650.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 20650.0 | nM | 4.68 | Cytotoxicity against human DU145 cells assessed as reduction in cell viability a... | 27994761 |
| NON-PROTEIN TARGET | IC50 | = | 25250.0 | nM | 4.6 | Cytotoxicity against mouse CT26 cells assessed as reduction in cell viability af... | 27994761 |
| NON-PROTEIN TARGET | IC50 | = | 80300.0 | nM | 4.09 | Cytotoxicity against human HCT116 cells assessed as reduction in cell viability ... | 27994761 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27994761 | 10.1021/acsmedchemlett.6b00302 | NON-PROTEIN TARGET | 5 |
Data from ChEMBL 36 via Core Engine