Compound Detail
CHEMBL401784
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
CO[C@H]1C[C@H](C)Cc2cc(cc(O)c2O)NC(=O)/C(C)=C/CC[C@H](OC)[C@@H](OC(N)=O)/C(C)=C/[C@H](C)[C@H]1O
Basic Information
| ChEMBL ID | CHEMBL401784 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LQCLDVBADKXMJS-WCTXHBHRSA-N |
3
Targets
3
Activities
2
Assay Types
0
PK Parameters
14
Publications
0
Known Names
Molecular Properties
534.6
MW (Da)
3.78
ALogP
8
HBA
5
HBD
160.6
PSA (Ų)
0.22
QED
1
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 2 meas. best 8.22
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | EC50 | 8.22 | 8.22 | 6.0 | 1 |
| Heat shock protein HSP 90-alpha CHEMBL3880 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
| K562 CHEMBL385 | EC50 | 4.68 | 4.68 | 21000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | EC50 | = | 6.0 | nM | 8.22 | Binding affinity at purified Hsp90 by DELFIA assay | 18243703 |
| Heat shock protein HSP 90-alpha | IC50 | = | 30.0 | nM | 7.52 | Inhibition of HSP90alpha (unknown origin) | 32273216 |
| K562 | EC50 | = | 21000.0 | nM | 4.68 | Induction of human K562 cells differentiation | 18243703 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 18243703 | 10.1016/j.bmcl.2008.01.072 | Unchecked | 3 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Staphylococcus aureus | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Bacillus amyloliquefaciens | 2 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Shewanella oneidensis | 2 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | HCT-116 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | DLD-1 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | A549 | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | NON-PROTEIN TARGET | 1 |
| 18243703 | 10.1016/j.bmcl.2008.01.072 | K562 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | K562 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | HL-60 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | A549 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | MCF7 | 1 |
| 32273216 | 10.1016/j.bmcl.2020.127168 | Heat shock protein HSP 90-alpha | 1 |
Data from ChEMBL 36 via Core Engine