Compound Detail
CHEMBL126986
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]1/C=C\C=C(/C)C(=O)NC2=CC(=O)C(NCCO)=C(C[C@@H](C)C[C@H](OC)[C@H](O)[C@@H](C)/C=C(\C)[C@@H]1OC(N)=O)C2=O
Basic Information
| ChEMBL ID | CHEMBL126986 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IKFQBKKOFWMKDO-HSHPMGMFSA-N |
6
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
589.7
MW (Da)
1.34
ALogP
10
HBA
5
HBD
186.5
PSA (Ų)
0.22
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SK-BR-3 CHEMBL613834 | IC50 | 7.0 | 6.475 | 100.0 | 2 |
| A549 CHEMBL392 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| SK-OV-3 CHEMBL614925 | IC50 | 5.96 | 5.96 | 1110.0 | 1 |
| U-87 MG CHEMBL614247 | IC50 | 5.9 | 5.9 | 1250.0 | 1 |
| PC-3 CHEMBL390 | IC50 | 5.86 | 5.86 | 1370.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.4 | 5.4 | 3970.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SK-BR-3 | IC50 | = | 100.0 | nM | 7.0 | Inhibition of oncogene product p185 erbB-2 from human breast cancer cells(SK-BR-... | 7562911 |
| A549 | IC50 | = | 1050.0 | nM | 5.98 | Antiproliferative activity against human A549 cells assessed as reduction in cel... | 32663707 |
| SK-OV-3 | IC50 | = | 1110.0 | nM | 5.96 | Antiproliferative activity against human SK-OV-3 cells assessed as reduction in ... | 32663707 |
| SK-BR-3 | IC50 | = | 1130.0 | nM | 5.95 | Antiproliferative activity against human SK-BR-3 cells assessed as reduction in ... | 32663707 |
| U-87 MG | IC50 | = | 1250.0 | nM | 5.9 | Antiproliferative activity against human U-87 MG cells assessed as reduction in ... | 32663707 |
| PC-3 | IC50 | = | 1370.0 | nM | 5.86 | Antiproliferative activity against human PC-3 cells assessed as reduction in cel... | 32663707 |
| Unchecked | IC50 | = | 3970.0 | nM | 5.4 | Cytotoxicity against human HDF cells assessed as reduction in cell growth incuba... | 32663707 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32663707 | 10.1016/j.ejmech.2020.112624 | Unchecked | 6 |
| 7562911 | 10.1021/jm00019a010 | SK-BR-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-BR-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | SK-OV-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | PC-3 | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | U-87 MG | 1 |
| 32663707 | 10.1016/j.ejmech.2020.112624 | A549 | 1 |
Data from ChEMBL 36 via Core Engine