Compound Detail
CHEMBL3605175
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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)N[C@@H](Cc2ccccc2)C(=O)OC)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 | CHEMBL3605175 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MRHUATMFIXTRQU-QRYACKLGSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
912.2
MW (Da)
7.00
ALogP
12
HBA
4
HBD
179.3
PSA (Ų)
0.10
QED
3
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 5.54 | 5.54 | 2890.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.46 | 5.46 | 3490.0 | 1 |
| BALB/3T3 CHEMBL613876 | IC50 | 4.77 | 4.77 | 17010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 2890.0 | nM | 5.54 | Antiproliferative activity against human MV4-11 cells after 72 hrs | 26163197 |
| NON-PROTEIN TARGET | IC50 | = | 3490.0 | nM | 5.46 | Antiproliferative activity against doxorubicin-resistant human LoVo/DX cells aft... | 26163197 |
| LoVo | IC50 | = | 3490.0 | nM | 5.46 | Antiproliferative activity against human LoVo cells after 72 hrs | 26163197 |
| BALB/3T3 | IC50 | = | 17010.0 | nM | 4.77 | Antiproliferative activity against mouse BALB/3T3 cells after 72 hrs | 26163197 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26163197 | 10.1016/j.bmcl.2015.06.086 | LoVo | 3 |
| 26163197 | 10.1016/j.bmcl.2015.06.086 | MV4-11 | 2 |
| 26163197 | 10.1016/j.bmcl.2015.06.086 | NON-PROTEIN TARGET | 1 |
| 26163197 | 10.1016/j.bmcl.2015.06.086 | BALB/3T3 | 1 |
| 26163197 | 10.1016/j.bmcl.2015.06.086 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine