Compound Detail
CHEMBL5619922
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C=C[C@]1(C)CC[C@@H](C(=C)Cn2cccn2)C[C@H]1C(=C)CN1CCN(C(=O)CCCCCCC(=O)NO)CC1
Basic Information
| ChEMBL ID | CHEMBL5619922 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KGRXBHVHPSCGPJ-HRHHFINDSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
525.7
MW (Da)
4.59
ALogP
6
HBA
2
HBD
90.7
PSA (Ų)
0.16
QED
1
Ro5 Violations
14
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.1
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.1 | 8.1 | 8.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.85 | 7.85 | 14.0 | 1 |
| K562 CHEMBL385 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| SU-DHL-2 CHEMBL4523560 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| WSUDLCL2 CHEMBL5058628 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| MV4-11 CHEMBL613835 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
| HEL CHEMBL613888 | IC50 | 6.0 | 6.0 | 1000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.0 | nM | 8.1 | Inhibition of HDAC1 (unknown origin) preincubated for 10 mins followed by substr... | 37875056 |
| Histone deacetylase 6 | IC50 | = | 14.0 | nM | 7.85 | Inhibition of HDAC6 (unknown origin) preincubated for 10 mins followed by substr... | 37875056 |
| K562 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human K562 cells measured after 72 hrs by CCK... | 37875056 |
| MV4-11 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human MV4-11 cells measured after 72 hrs by C... | 37875056 |
| HEL | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human HEL cells measured after 72 hrs by CCK-... | 37875056 |
| SU-DHL-2 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human SU-DHL-2 cells measured after 72 hrs by... | 37875056 |
| WSUDLCL2 | IC50 | = | 1000.0 | nM | 6.0 | Antiproliferative activity against human WSUDLCL2 cells measured after 72 hrs by... | 37875056 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37875056 | 10.1016/j.ejmech.2023.115879 | K562 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | MV4-11 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | HEL | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | SU-DHL-2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | WSUDLCL2 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 1 | 1 |
| 37875056 | 10.1016/j.ejmech.2023.115879 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine