Compound Detail
CHEMBL2207532
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CC[C@@H](C(=O)[C@@H](C)[C@@H](O)[C@H](C)[C@@H]1O[C@@H]([C@@H](CC)C(=O)On2nnc3ccccc32)CC[C@@H]1C)[C@H]1O[C@]2(C=C[C@@H](O)[C@]3(CC[C@@](C)([C@H]4CC[C@](O)(CC)[C@H](C)O4)O3)O2)[C@H](C)C[C@@H]1C
Basic Information
| ChEMBL ID | CHEMBL2207532 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | UUVFVMHUFYIKOU-OWPDYIMASA-N |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
868.1
MW (Da)
6.50
ALogP
14
HBA
3
HBD
180.9
PSA (Ų)
0.15
QED
3
Ro5 Violations
13
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.74
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| HL-60 CHEMBL383 | IC50 | 5.74 | 5.74 | 1840.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.39 | 5.39 | 4110.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.28 | 5.23 | 5250.0 | 2 |
| BALB/3T3 CHEMBL613876 | IC50 | 4.5 | 4.5 | 31900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HL-60 | IC50 | = | 1840.0 | nM | 5.74 | Cytotoxicity against human HL60 cells incubated for 72 hrs by MTT assay | 23079523 |
| LoVo | IC50 | = | 4110.0 | nM | 5.39 | Cytotoxicity against human LoVo cells incubated for 72 hrs by MTT assay | 23079523 |
| NON-PROTEIN TARGET | IC50 | = | 5250.0 | nM | 5.28 | Cytotoxicity against vincristine-resistant human HL60/Vinc cells incubated for 7... | 23079523 |
| NON-PROTEIN TARGET | IC50 | = | 6610.0 | nM | 5.18 | Cytotoxicity against doxorubicin-resistant human LoVo/DX cells incubated for 72 ... | 23079523 |
| BALB/3T3 | IC50 | = | 31900.0 | nM | 4.5 | Cytotoxicity against mouse BALB/3T3 cells incubated for 72 hrs by MTT assay | 23079523 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 23079523 | 10.1016/j.bmcl.2012.09.068 | BALB/3T3 | 4 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | LoVo | 3 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | NON-PROTEIN TARGET | 2 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | HL-60 | 2 |
| 31103901 | 10.1016/j.ejmech.2019.05.031 | Staphylococcus aureus | 2 |
| 23079523 | 10.1016/j.bmcl.2012.09.068 | Staphylococcus aureus | 1 |
Data from ChEMBL 36 via Core Engine