Compound Detail
CHEMBL1765381
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CC(=O)OC(C)(C)/C=C/C(=O)[C@](C)(O)[C@H]1[C@H](O)C[C@@]2(C)[C@@H]3CC=C4[C@@H](C=C(O[C@@H]5O[C@H](CO)[C@@H](O)[C@H](O)[C@H]5O)C(=O)C4(C)C)[C@]3(C)C(=O)C[C@]12C
Basic Information
| ChEMBL ID | CHEMBL1765381 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | QKEJRKXVLGOJMB-YYBMGDPWSA-N |
4
Targets
7
Activities
2
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
718.8
MW (Da)
1.45
ALogP
13
HBA
6
HBD
217.3
PSA (Ų)
0.12
QED
3
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.5
EC50 2 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| A549 CHEMBL392 | IC50 | 5.5 | 5.5 | 3200.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | EC50 | 5.48 | 5.48 | 3280.0 | 1 |
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 5.3 | 5.3 | 4980.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 4.34 | 4.34 | 45330.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| A549 | IC50 | = | 3200.0 | nM | 5.5 | Cytotoxicity against human A549 cells after 96 hrs by MTT assay | 22044245 |
| NON-PROTEIN TARGET | EC50 | = | 3280.0 | nM | 5.48 | Antiproliferative activity against serum-stimulated rat HSC-T6 cells after 24 hr... | 21459003 |
| NON-PROTEIN TARGET | IC50 | = | 4980.0 | nM | 5.3 | Cytotoxicity against human BCG823 cells after 96 hrs by MTT assay | 22044245 |
| HeLa | IC50 | = | 37000.0 | nM | 4.43 | Cytotoxicity against human HeLa cells after 24 hrs by MTT assay | 21459003 |
| HepG2 | EC50 | = | 45330.0 | nM | 4.34 | Hepatoprotective activity in human HepG2 cells assessed as inhibition of CCl4-in... | 21459003 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21459003 | 10.1016/j.bmc.2011.01.037 | HepG2 | 5 |
| 22044245 | 10.1021/np200706n | NON-PROTEIN TARGET | 2 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | NON-PROTEIN TARGET | 1 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | HeLa | 1 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | ADMET | 1 |
| 21459003 | 10.1016/j.bmc.2011.01.037 | Unchecked | 1 |
| 22044245 | 10.1021/np200706n | A2780 | 1 |
| 22044245 | 10.1021/np200706n | HCT-8 | 1 |
| 22044245 | 10.1021/np200706n | Bel-7402 | 1 |
| 22044245 | 10.1021/np200706n | A549 | 1 |
Data from ChEMBL 36 via Core Engine