Compound Detail
CHEMBL1956705
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CC(C)CC(=O)c1c(O)c(C=O)c(O)c(C(c2ccc3c(c2)Cc2ccccc2-3)c2c(O)c(C=O)c(O)c(C(=O)CC(C)C)c2O)c1O
Basic Information
| ChEMBL ID | CHEMBL1956705 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OWDQXFWXPHPOMI-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
652.7
MW (Da)
6.75
ALogP
10
HBA
6
HBD
189.7
PSA (Ų)
0.05
QED
3
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Calu-1 CHEMBL613505 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
| NCI-H460 CHEMBL396 | IC50 | 5.04 | 5.04 | 9200.0 | 1 |
| HCT-116 CHEMBL394 | IC50 | 5.03 | 5.03 | 9400.0 | 1 |
| PANC-1 CHEMBL614139 | IC50 | 5.02 | 5.02 | 9600.0 | 1 |
| ACHN CHEMBL614519 | IC50 | 5.0 | 5.0 | 9900.0 | 1 |
| MCF-10A CHEMBL614321 | IC50 | 4.58 | 4.58 | 26200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Calu-1 | IC50 | = | 8800.0 | nM | 5.06 | Cytotoxicity against human Calu1 cells after 48 hrs by WST-8 assay | 22342146 |
| NCI-H460 | IC50 | = | 9200.0 | nM | 5.04 | Cytotoxicity against human NCI-H460 cells after 48 hrs by WST-8 assay | 22342146 |
| HCT-116 | IC50 | = | 9400.0 | nM | 5.03 | Cytotoxicity against human HCT116 cells after 48 hrs by WST-8 assay | 22342146 |
| PANC-1 | IC50 | = | 9600.0 | nM | 5.02 | Cytotoxicity against human PANC1 cells after 48 hrs by WST-8 assay | 22342146 |
| ACHN | IC50 | = | 9900.0 | nM | 5.0 | Cytotoxicity against human ACHN cells after 48 hrs by WST-8 assay | 22342146 |
| MCF-10A | IC50 | = | 26200.0 | nM | 4.58 | Cytotoxicity against human MCF10A cells after 48 hrs by WST-8 assay | 22342146 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 22342146 | 10.1016/j.bmcl.2012.01.089 | ACHN | 2 |
| 22342146 | 10.1016/j.bmcl.2012.01.089 | PANC-1 | 2 |
| 22342146 | 10.1016/j.bmcl.2012.01.089 | Calu-1 | 2 |
| 22342146 | 10.1016/j.bmcl.2012.01.089 | NCI-H460 | 2 |
| 22342146 | 10.1016/j.bmcl.2012.01.089 | HCT-116 | 2 |
| 22342146 | 10.1016/j.bmcl.2012.01.089 | MCF-10A | 1 |
Data from ChEMBL 36 via Core Engine