Compound Detail
CHEMBL4064933
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COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCc4ccc(/C=C/C(=O)NO)cc4)c(C)c3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4064933 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YPPHKOZBXPGXBA-MDZDMXLPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
501.5
MW (Da)
4.32
ALogP
7
HBA
3
HBD
122.8
PSA (Ų)
0.19
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.69
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 6.69 | 6.69 | 204.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 6.42 | 6.42 | 380.0 | 1 |
| Bromodomain-containing protein 4 CHEMBL1163125 | IC50 | 6.4 | 6.4 | 401.0 | 1 |
| OCI-AML-3 CHEMBL4296479 | IC50 | 6.37 | 6.37 | 430.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 204.0 | nM | 6.69 | Inhibition of recombinant human HDAC1 after 30 mins by fluorescence assay | 28765013 |
| OCI-AML2 | IC50 | = | 380.0 | nM | 6.42 | Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... | 28765013 |
| Bromodomain-containing protein 4 | IC50 | = | 401.0 | nM | 6.4 | Inhibition of human BRD4 bromo domain 2 | 28765013 |
| OCI-AML-3 | IC50 | = | 430.0 | nM | 6.37 | Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... | 28765013 |
| MV4-11 | IC50 | = | 560.0 | nM | 6.25 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay | 28765013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28765013 | 10.1016/j.bmcl.2017.07.054 | Bromodomain-containing protein 4 | 4 |
| 28765013 | 10.1016/j.bmcl.2017.07.054 | Histone deacetylase 1 | 3 |
| 28765013 | 10.1016/j.bmcl.2017.07.054 | BRD4/HDAC1 | 2 |
| 28765013 | 10.1016/j.bmcl.2017.07.054 | MV4-11 | 1 |
| 28765013 | 10.1016/j.bmcl.2017.07.054 | OCI-AML2 | 1 |
| 28765013 | 10.1016/j.bmcl.2017.07.054 | OCI-AML-3 | 1 |
Data from ChEMBL 36 via Core Engine