Compound Detail
CHEMBL4094944
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COc1cc(OC)c2c(=O)[nH]c(-c3cc(C)c(OCCCCCCCC(=O)NO)c(C)c3)nc2c1
Basic Information
| ChEMBL ID | CHEMBL4094944 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MHJUMTCFKCONRH-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
483.6
MW (Da)
4.45
ALogP
7
HBA
3
HBD
122.8
PSA (Ų)
0.20
QED
0
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 5.74
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| OCI-AML-3 | IC50 | = | 1830.0 | nM | 5.74 | Antiproliferative activity against human OCI-AML3 cells after 72 hrs by MTT assa... | 28765013 |
| OCI-AML2 | IC50 | = | 2210.0 | nM | 5.66 | Antiproliferative activity against human OCI-AML2 cells after 72 hrs by MTT assa... | 28765013 |
| MV4-11 | IC50 | = | 2220.0 | nM | 5.65 | 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 | 2 |
| 28765013 | 10.1016/j.bmcl.2017.07.054 | Histone deacetylase 1 | 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