Compound Detail
CHEMBL4092317
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COC(=O)N(CCCCNC(=O)OCCOCCN1C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@]32[C@H]1O4)CCCNC(=O)OCCOCCN1C(=O)[C@H](C)[C@@H]2CC[C@@H](C)[C@@H]3CC[C@@]4(C)OO[C@]32[C@H]1O4
Basic Information
| ChEMBL ID | CHEMBL4092317 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QYBNNIBVKRCSGT-UWUQNTSPSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
994.2
MW (Da)
5.10
ALogP
16
HBA
2
HBD
220.7
PSA (Ų)
0.09
QED
3
Ro5 Violations
21
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 6.0 | 6.0 | 999.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 999.0 | nM | 6.0 | Cytotoxicity against human MCF7 cells assessed as reduction in cell number after... | 28549888 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28549888 | 10.1016/j.bmc.2017.05.018 | MCF7 | 3 |
Data from ChEMBL 36 via Core Engine