Compound Detail
CHEMBL4437895
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CC(C)(C)c1ccc(CN(C(=O)CN(Cc2c(F)c(F)c(F)c(F)c2F)S(C)(=O)=O)c2ccc(C(=O)NO)cc2)cc1
Basic Information
| ChEMBL ID | CHEMBL4437895 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FPYUBSPWRJPVRQ-UHFFFAOYSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
613.6
MW (Da)
4.79
ALogP
5
HBA
2
HBD
107.0
PSA (Ų)
0.12
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.56
Ki 1 meas. best 5.96
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.56 | 7.56 | 27.7 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 6.88 | 6.88 | 133.0 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 6.67 | 6.67 | 213.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | Ki | 5.96 | 5.96 | 1093.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 5.79 | 5.79 | 1620.0 | 1 |
| MOLM-13 CHEMBL3706572 | IC50 | 5.53 | 5.53 | 2980.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 27.7 | nM | 7.56 | Inhibition of recombinant full length human HDAC6 expressed in baculovirus infec... | 31938464 |
| Histone deacetylase 8 | IC50 | = | 133.0 | nM | 6.88 | Inhibition of recombinant full length human HDAC8 expressed in baculovirus infec... | 31938464 |
| Histone deacetylase 3 | IC50 | = | 213.0 | nM | 6.67 | Inhibition of recombinant full length human HDAC3 expressed in baculovirus infec... | 31938464 |
| Histone deacetylase 6 | Ki | = | 1093.0 | nM | 5.96 | Inhibition of recombinant full length human HDAC6 expressed in baculovirus infec... | 31938464 |
| MV4-11 | IC50 | = | 1620.0 | nM | 5.79 | Cytotoxicity against human MV4-11 cells assessed as reduction in cell viability ... | 31938464 |
| MOLM-13 | IC50 | = | 2980.0 | nM | 5.53 | Cytotoxicity against human MOLM13 cells assessed as reduction in cell viability ... | 31938464 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31938464 | 10.1021/acsmedchemlett.9b00471 | Histone deacetylase 6 | 2 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | Histone deacetylase 3 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | Histone deacetylase 8 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | Histone deacetylase 11 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | MV4-11 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | MOLM-13 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | MDA-MB-231 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | MDA-MB-468 | 1 |
| 31938464 | 10.1021/acsmedchemlett.9b00471 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine