Compound Detail
CHEMBL4286286
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C=C1C[C@@]23CC[C@H]4[C@@H](CCC[C@@]4(C)COC(=O)/C=C/C(F)(F)F)[C@@H]2CC[C@]1(O)C3
Basic Information
| ChEMBL ID | CHEMBL4286286 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XKXARQDJCDXAJM-AYYXDRKYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
412.5
MW (Da)
5.34
ALogP
3
HBA
1
HBD
46.5
PSA (Ų)
0.39
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.92
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 5.92 | 5.92 | 1200.0 | 1 |
| AZ-521 cell line CHEMBL614274 | IC50 | 5.77 | 5.77 | 1700.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 1200.0 | nM | 5.92 | Antiproliferative activity against human SKBR3 cells after 48 hrs by MTT assay | 30059803 |
| AZ-521 cell line | IC50 | = | 1700.0 | nM | 5.77 | Antiproliferative activity against human AZ-521 cells after 48 hrs by MTT assay | 30059803 |
| HL-60 | IC50 | = | 2900.0 | nM | 5.54 | Antiproliferative activity against human HL60 cells after 48 hrs by MTT assay | 30059803 |
| A549 | IC50 | = | 4100.0 | nM | 5.39 | Antiproliferative activity against human A549 cells after 48 hrs by MTT assay | 30059803 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30059803 | 10.1016/j.ejmech.2018.07.052 | HL-60 | 1 |
| 30059803 | 10.1016/j.ejmech.2018.07.052 | A549 | 1 |
| 30059803 | 10.1016/j.ejmech.2018.07.052 | AZ-521 cell line | 1 |
| 30059803 | 10.1016/j.ejmech.2018.07.052 | SK-BR-3 | 1 |
Data from ChEMBL 36 via Core Engine