Compound Detail
CHEMBL1077306
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CC1(C)CC[C@]2(C(=O)O)CC[C@]3(C)C(=CC[C@@H]4[C@@]5(C)C[C@@H](O)[C@@H](O)[C@@](C)(COC(=O)/C=C\c6ccc(O)cc6)[C@@H]5CC[C@]43C)[C@@H]2C1
Basic Information
| ChEMBL ID | CHEMBL1077306 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FWUYLMWSIUOLQP-MJPPUQOLSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
634.9
MW (Da)
7.15
ALogP
6
HBA
4
HBD
124.3
PSA (Ų)
0.15
QED
2
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.01
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| HCT-15 | IC50 | = | 9740.0 | nM | 5.01 | Cytotoxicity against human HCT15 cells by SRB assay | 20176479 |
| A549 | IC50 | = | 15140.0 | nM | 4.82 | Cytotoxicity against human A549 cells by SRB assay | 20176479 |
| SK-MEL-2 | IC50 | = | 21470.0 | nM | 4.67 | Cytotoxicity against human SK-MEL-2 cells by SRB assay | 20176479 |
| SK-OV-3 | IC50 | = | 36270.0 | nM | 4.44 | Cytotoxicity against human SKOV3 cells by SRB assay | 20176479 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
Data from ChEMBL 36 via Core Engine