Compound Detail
CHEMBL1077309
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C=C(C)[C@@H]1CC[C@]2(C(=O)O)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC[C@H](OC(=O)/C=C/c6ccc(O)c(O)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
Basic Information
| ChEMBL ID | CHEMBL1077309 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MNUNUJQYFJZRHQ-VZLLCJDWSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
618.9
MW (Da)
8.77
ALogP
5
HBA
3
HBD
104.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 6.07
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.36 | 5.18 | 4370.0 | 2 |
| HCT-15 CHEMBL612263 | IC50 | 5.23 | 5.23 | 5830.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.15 | 5.15 | 7040.0 | 1 |
| SK-MEL-2 CHEMBL614917 | IC50 | 5.01 | 5.01 | 9720.0 | 1 |
| SK-MEL-28 CHEMBL614919 | IC50 | 4.09 | 4.09 | 81700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 850.0 | nM | 6.07 | Inhibition of Dengue virus NS5 polymerase assessed as inhibition of radiolabeled... | 22439591 |
| A549 | IC50 | = | 4370.0 | nM | 5.36 | Cytotoxicity against human A549 cells by SRB assay | 20176479 |
| HCT-15 | IC50 | = | 5830.0 | nM | 5.23 | Cytotoxicity against human HCT15 cells by SRB assay | 20176479 |
| SK-OV-3 | IC50 | = | 7040.0 | nM | 5.15 | Cytotoxicity against human SKOV3 cells by SRB assay | 20176479 |
| SK-MEL-2 | IC50 | = | 9720.0 | nM | 5.01 | Cytotoxicity against human SK-MEL-2 cells by SRB assay | 20176479 |
| A549 | IC50 | = | 9900.0 | nM | 5.0 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth by S... | 28358502 |
| SK-MEL-28 | IC50 | = | 81700.0 | nM | 4.09 | Cytotoxicity against human SK-MEL-28 cells assessed as growth inhibition | 25599949 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28358502 | 10.1021/acs.jnatprod.7b00111 | C6 | 2 |
| 20176479 | 10.1016/j.bmcl.2010.01.156 | A549 | 1 |
| 20176479 | 10.1016/j.bmcl.2010.01.156 | SK-OV-3 | 1 |
| 20176479 | 10.1016/j.bmcl.2010.01.156 | SK-MEL-2 | 1 |
| 20176479 | 10.1016/j.bmcl.2010.01.156 | HCT-15 | 1 |
| 22439591 | 10.1021/np300059n | Unchecked | 1 |
| 22439591 | 10.1021/np300059n | Vero | 1 |
| 25599949 | 10.1016/j.ejmech.2015.01.026 | SK-MEL-28 | 1 |
| 28358502 | 10.1021/acs.jnatprod.7b00111 | SK-OV-3 | 1 |
| 28358502 | 10.1021/acs.jnatprod.7b00111 | A549 | 1 |
| 28358502 | 10.1021/acs.jnatprod.7b00111 | SK-MEL-2 | 1 |
| 28358502 | 10.1021/acs.jnatprod.7b00111 | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine