Compound Detail
CHEMBL500877
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COC(=O)CC[C@@H](C)[C@H]1CC[C@H]2[C@@H]3[C@H](O)C[C@@H]4C[C@@H](NC(=O)CCNC(=O)CCNC(=O)CCNC(=O)CCNC(=O)OC(C)(C)C)CC[C@]4(C)[C@H]3C[C@H](O)[C@]12C
Basic Information
| ChEMBL ID | CHEMBL500877 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HVDNBYQPTTUVJD-SIUIXZIGSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
806.0
MW (Da)
3.09
ALogP
10
HBA
7
HBD
221.5
PSA (Ų)
0.11
QED
2
Ro5 Violations
17
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MCF7 CHEMBL387 | IC50 | 4.0 | 4.0 | 100000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MCF7 | IC50 | = | 100000.0 | nM | 4.0 | Antiproliferative activity against human MCF7 cells by MTT assay | 18805690 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Candida albicans | 2 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Escherichia coli | 2 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | MCF7 | 2 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | HEK293 | 2 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Cryptococcus neoformans | 1 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Benjaminiella poitrasii | 1 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Yarrowia lipolytica | 1 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Fusarium oxysporum | 1 |
| 18805690 | 10.1016/j.bmcl.2008.09.013 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine