Compound Detail
CHEMBL1760030
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(COC(C)C)c(O)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL1760030 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | CRMFCZFZTNZJRM-DEOSSOPVSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
436.5
MW (Da)
2.71
ALogP
8
HBA
2
HBD
110.9
PSA (Ų)
0.47
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.41 | 5.41 | 3877.0 | 1 |
| KB CHEMBL398 | IC50 | 5.14 | 5.14 | 7246.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.87 | 4.87 | 13480.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 3877.0 | nM | 5.41 | Antitumor activity against mouse C26 cells by WST-1 assay | 21414778 |
| KB | IC50 | = | 7246.0 | nM | 5.14 | Antitumor activity against human KB cells by WST-1 assay | 21414778 |
| HepG2 | IC50 | = | 13480.0 | nM | 4.87 | Antitumor activity against human HepG2 cells by WST-1 assay | 21414778 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21414778 | 10.1016/j.bmcl.2011.02.080 | KB | 1 |
| 21414778 | 10.1016/j.bmcl.2011.02.080 | HepG2 | 1 |
| 21414778 | 10.1016/j.bmcl.2011.02.080 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine