Compound Detail
CHEMBL4203827
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C=CCN(CC(=O)NCCCC)C(=O)[C@]12CCC(C)(C)C[C@H]1C1=CC[C@@H]3[C@@]4(C)CC[C@H](OC(C)=O)C(C)(C)[C@@H]4CC[C@@]3(C)[C@]1(C)CC2
Basic Information
| ChEMBL ID | CHEMBL4203827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UATAJBJMYNAQQK-DRSVJKCWSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
651.0
MW (Da)
8.65
ALogP
4
HBA
1
HBD
75.7
PSA (Ų)
0.15
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.51
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A2780 | EC50 | = | 3100.0 | nM | 5.51 | Cytotoxicity against human A2780 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| 518A2 | EC50 | = | 15000.0 | nM | 4.82 | Cytotoxicity against human 518A2 cells after 96 hrs by sulforhodamine-B assay | 29529499 |
| FaDu | EC50 | = | 16100.0 | nM | 4.79 | Cytotoxicity against human FADU cells after 96 hrs by sulforhodamine-B assay | 29529499 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29529499 | 10.1016/j.ejmech.2018.02.060 | A2780 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | 518A2 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | HT-29 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | MCF7 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | A549 | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | FaDu | 1 |
| 29529499 | 10.1016/j.ejmech.2018.02.060 | NIH3T3 | 1 |
Data from ChEMBL 36 via Core Engine