Compound Detail
CHEMBL3962918
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O=C(O)c1ccc(OCCOc2ccc3cc2COC/C=C/COCc2cccc(c2)-c2ccnc(n2)N3)cc1
Basic Information
| ChEMBL ID | CHEMBL3962918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WAQLOEPKKRZTRJ-OWOJBTEDSA-N |
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
539.6
MW (Da)
5.65
ALogP
8
HBA
2
HBD
112.0
PSA (Ų)
0.24
QED
2
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| NON-PROTEIN TARGET CHEMBL3879801 | IC50 | 4.53 | 4.4 | 29700.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| NON-PROTEIN TARGET | IC50 | = | 29700.0 | nM | 4.53 | Antiproliferative activity against human HCT116 cells after 72 hrs by MTT assay | 27541357 |
| NON-PROTEIN TARGET | IC50 | = | 54200.0 | nM | 4.27 | Antiproliferative activity against human MDA-MB-231 cells after 72 hrs by MTT as... | 27541357 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 27541357 | 10.1021/acs.jmedchem.6b00157 | NON-PROTEIN TARGET | 2 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 1 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Tyrosine-protein kinase JAK2 | 1 |
| 27541357 | 10.1021/acs.jmedchem.6b00157 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine