Compound Detail
CHEMBL2018715
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CC1=C(C)[C@H]2[C@H](Cc3ccccc3)NC(=O)[C@]23OC(=O)/C=C/[C@H](O)CCC[C@@H](C)C/C=C/[C@H]3[C@@H]1O
Basic Information
| ChEMBL ID | CHEMBL2018715 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SEJHGGVKMSZDDH-ZQLHMVIYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
479.6
MW (Da)
3.64
ALogP
5
HBA
3
HBD
95.9
PSA (Ų)
0.44
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.35
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-OV-3 | IC50 | = | 4510.0 | nM | 5.35 | Cytotoxicity against human SKOV3 cells after 48 hrs by SRB assay | 22483395 |
| SK-MEL-2 | IC50 | = | 5280.0 | nM | 5.28 | Cytotoxicity against human SK-MEL-2 cells after 48 hrs by SRB assay | 22483395 |
| HCT-15 | IC50 | = | 5760.0 | nM | 5.24 | Cytotoxicity against human HCT15 cells after 48 hrs by SRB assay | 22483395 |
| A549 | IC50 | = | 5990.0 | nM | 5.22 | Cytotoxicity against human A549 cells after 48 hrs by SRB assay | 22483395 |
| XF498 | IC50 | = | 12290.0 | nM | 4.91 | Cytotoxicity against human XF498 cells after 48 hrs by SRB assay | 22483395 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22483395 | 10.1016/j.bmcl.2012.03.058 | A549 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | SK-OV-3 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | SK-MEL-2 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | XF498 | 1 |
| 22483395 | 10.1016/j.bmcl.2012.03.058 | HCT-15 | 1 |
Data from ChEMBL 36 via Core Engine