Compound Detail
CHEMBL1966984
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O=C(/C=C/c1ccc(O)c(O)c1)OC1C(O)CC(OC(=O)/C=C/c2ccc(O)c(O)c2)(C(=O)O)CC1O
Basic Information
| ChEMBL ID | CHEMBL1966984 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IYXQRCXQQWUFQV-FCXRPNKRSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
516.5
MW (Da)
1.03
ALogP
11
HBA
7
HBD
211.3
PSA (Ų)
0.16
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 5.71
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Aspartyl aminopeptidase CHEMBL1293263 | IC50 | 5.71 | 5.71 | 1945.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 5.68 | 5.2 | 2073.0 | 3 |
| Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 CHEMBL3885630 | IC50 | 4.72 | 4.72 | 18897.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Aspartyl aminopeptidase | IC50 | = | 1945.0 | nM | 5.71 | PUBCHEM_BIOASSAY: QFRET-based biochemical high throughput dose response assay fo... | - |
| Unchecked | IC50 | = | 2073.0 | nM | 5.68 | PubChem BioAssay. TR-FRET-based biochemical high throughput dose response assay ... | - |
| Unchecked | IC50 | = | 3759.0 | nM | 5.42 | PubChem BioAssay. Counterscreen for inhibitors of LEDGF/p75-dependent integratio... | - |
| Ras and Rab interactor 1/Tyrosine-protein kinase ABL1 | IC50 | = | 18897.0 | nM | 4.72 | PUBCHEM_BIOASSAY: TRFRET-based biochemical high throughput dose response assay f... | - |
| Unchecked | IC50 | = | 31880.0 | nM | 4.5 | PUBCHEM_BIOASSAY: A Cell Based HTS Approach for the Discovery of New Inhibitors ... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 29137939 | 10.1016/j.bmc.2017.10.039 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine