Compound Detail
CHEMBL2408020
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CC[C@@]1(O)C(=O)OCc2c1cc1n(c2=O)Cc2cc3c(CN4C(=O)c5ccccc5C4=O)c(O)ccc3nc2-1
Basic Information
| ChEMBL ID | CHEMBL2408020 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAVHJZLXDCCCCX-LJAQVGFWSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
523.5
MW (Da)
2.58
ALogP
9
HBA
2
HBD
139.0
PSA (Ų)
0.27
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.89
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HeLa CHEMBL399 | IC50 | 5.89 | 5.89 | 1274.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HeLa | IC50 | = | 1274.0 | nM | 5.89 | Cytotoxicity against human HeLa cells after 72 hrs by MTT assay | 24900725 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 24900725 | 10.1021/ml400125z | MDA-MB-231 | 1 |
| 24900725 | 10.1021/ml400125z | A549 | 1 |
| 24900725 | 10.1021/ml400125z | PC-3 | 1 |
| 24900725 | 10.1021/ml400125z | K562 | 1 |
| 24900725 | 10.1021/ml400125z | MCF7 | 1 |
| 24900725 | 10.1021/ml400125z | MOLT-4 | 1 |
| 24900725 | 10.1021/ml400125z | HeLa | 1 |
| 24900725 | 10.1021/ml400125z | A2780 | 1 |
Data from ChEMBL 36 via Core Engine