Compound Detail
CHEMBL4064918
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
Basic Information
| ChEMBL ID | CHEMBL4064918 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VAEPIHRTSHBPQF-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
413.4
MW (Da)
2.66
ALogP
7
HBA
3
HBD
122.8
PSA (Ų)
0.28
QED
0
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.54
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.54 | 6.54 | 291.0 | 1 |
| OCI-AML-3 CHEMBL4296479 | IC50 | 5.03 | 5.03 | 9310.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.0 | 5.0 | 9880.0 | 1 |
| OCI-AML2 CHEMBL2366220 | IC50 | 4.91 | 4.91 | 12250.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 291.0 | nM | 6.54 | Inhibition of HDAC (unknown origin) | 32320239 |
| OCI-AML-3 | IC50 | = | 9310.0 | nM | 5.03 | Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... | 28765013 |
| MV4-11 | IC50 | = | 9880.0 | nM | 5.0 | Antiproliferative activity against human MV4-11 cells after 72 hrs by MTT assay | 28765013 |
| OCI-AML2 | IC50 | = | 12250.0 | nM | 4.91 | Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... | 28765013 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 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 |
| 32320239 | 10.1021/acs.jmedchem.0c00491 | Histone deacetylase | 1 |
| 32320239 | 10.1021/acs.jmedchem.0c00491 | Bromodomain-containing protein 4 | 1 |
| 32320239 | 10.1021/acs.jmedchem.0c00491 | THP-1 | 1 |
Data from ChEMBL 36 via Core Engine