Compound Detail
CHEMBL504040
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CC[C@H]1OC(=O)[C@H](C)[C@@H](O)[C@H](C)[C@@H](O[C@@H]2O[C@H](C)C[C@H](N(C)Cc3ccc(-c4cn(CCCCCCC(=O)NO)nn4)cc3)[C@H]2O)[C@](C)(O)C[C@@H](C)CN(C)[C@H](C)[C@@H](O)[C@]1(C)O
Basic Information
| ChEMBL ID | CHEMBL504040 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SFIVOPLARTVWJB-JOHRSMMHSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
9
Publications
0
Known Names
Molecular Properties
877.1
MW (Da)
3.26
ALogP
16
HBA
7
HBD
232.4
PSA (Ų)
0.06
QED
3
Ro5 Violations
14
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.71
IC50 3 meas. best 7.97
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 7.97 | 7.97 | 10.6 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.93 | 6.93 | 117.4 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.99 | 5.99 | 1020.0 | 1 |
| DU-145 CHEMBL613508 | EC50 | 5.71 | 5.71 | 1970.0 | 1 |
| SK-MES-1 CHEMBL614923 | EC50 | 5.59 | 5.59 | 2560.0 | 1 |
| NCI-H69 CHEMBL614805 | EC50 | 5.52 | 5.52 | 3010.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 10.6 | nM | 7.97 | Inhibition of HDAC1/2 from human HeLa cells nuclear extract by cell free fluorim... | 19093884 |
| Histone deacetylase 6 | IC50 | = | 117.4 | nM | 6.93 | Inhibition of HDAC6 from human HeLa cells nuclear extract by cell free fluorimet... | 19093884 |
| Histone deacetylase 8 | IC50 | = | 1020.0 | nM | 5.99 | Inhibition of HDAC8 from human HeLa cells nuclear extract by cell free fluorimet... | 19093884 |
| DU-145 | EC50 | = | 1970.0 | nM | 5.71 | Cytotoxicity against human DU145 cells after 72 hrs by trypan blue exclusion ass... | 19093884 |
| SK-MES-1 | EC50 | = | 2560.0 | nM | 5.59 | Cytotoxicity against human SKMES1 cells after 72 hrs by trypan blue exclusion as... | 19093884 |
| NCI-H69 | EC50 | = | 3010.0 | nM | 5.52 | Cytotoxicity against human NCI-H69 cells after 72 hrs by trypan blue exclusion a... | 19093884 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19093884 | 10.1021/jm801128g | Unchecked | 2 |
| 19093884 | 10.1021/jm801128g | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 19093884 | 10.1021/jm801128g | Histone deacetylase 8 | 1 |
| 19093884 | 10.1021/jm801128g | Histone deacetylase 6 | 1 |
| 19093884 | 10.1021/jm801128g | SK-MES-1 | 1 |
| 19093884 | 10.1021/jm801128g | NCI-H69 | 1 |
| 19093884 | 10.1021/jm801128g | DU-145 | 1 |
| 19093884 | 10.1021/jm801128g | ADMET | 1 |
| 19093884 | 10.1021/jm801128g | HMEC | 1 |
Data from ChEMBL 36 via Core Engine