Compound Detail
CHEMBL3617683
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CC[C@@]1([C@@H]2O[C@@H]([C@H]3O[C@@](O)(CO)[C@H](C)C[C@@H]3C)C[C@@H]2C)CC[C@H]([C@]2(C)CC[C@]3(C[C@H](O)[C@@H](C)[C@@H]([C@@H](C)[C@@H](OC)[C@H](C)C(=O)N4CCNCC4)O3)O2)O1
Basic Information
| ChEMBL ID | CHEMBL3617683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HJOFFTYTKOZJLV-JWSDQBITSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
739.0
MW (Da)
3.62
ALogP
11
HBA
4
HBD
148.4
PSA (Ų)
0.26
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.49
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MV4-11 CHEMBL613835 | IC50 | 5.49 | 5.49 | 3240.0 | 1 |
| LoVo CHEMBL614721 | IC50 | 5.06 | 5.06 | 8650.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.68 | 4.68 | 20650.0 | 1 |
| BALB/3T3 CHEMBL613876 | IC50 | 4.48 | 4.48 | 33000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MV4-11 | IC50 | = | 3240.0 | nM | 5.49 | Antiproliferative activity against human MV4-11 cells | 26338363 |
| LoVo | IC50 | = | 8650.0 | nM | 5.06 | Antiproliferative activity against human LoVo cells | 26338363 |
| NON-PROTEIN TARGET | IC50 | = | 20650.0 | nM | 4.68 | Antiproliferative activity against human LoVo/DX cells | 26338363 |
| BALB/3T3 | IC50 | = | 33000.0 | nM | 4.48 | Cytotoxicity against mouse BALB/3T3 cells | 26338363 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26338363 | 10.1016/j.bmcl.2015.08.067 | Unchecked | 3 |
| 26338363 | 10.1016/j.bmcl.2015.08.067 | LoVo | 2 |
| 26338363 | 10.1016/j.bmcl.2015.08.067 | NON-PROTEIN TARGET | 1 |
| 26338363 | 10.1016/j.bmcl.2015.08.067 | MV4-11 | 1 |
| 26338363 | 10.1016/j.bmcl.2015.08.067 | BALB/3T3 | 1 |
Data from ChEMBL 36 via Core Engine