Compound Detail
CHEMBL1807169
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C=C(C)[C@@H]1CC[C@]2(C)[C@H](C(=O)C=C3[C@@H]4C[C@@](C)(C(=O)OC)CC[C@]4(C)CC[C@]32C)[C@@]1(C)CCC(=O)OC(C)C
Basic Information
| ChEMBL ID | CHEMBL1807169 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OMOPVDOBROUJSU-VFQUAAKFSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
540.8
MW (Da)
7.63
ALogP
5
HBA
0
HBD
69.7
PSA (Ų)
0.26
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.6
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.6 | 4.6 | 25300.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 25300.0 | nM | 4.6 | Cytotoxicity against human NTUB1 cells after 72 hrs by MTT assay | 21696969 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21696969 | 10.1016/j.bmc.2011.05.054 | NON-PROTEIN TARGET | 1 |
Data from ChEMBL 36 via Core Engine