Compound Detail
CHEMBL5171820
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Basic Information
| ChEMBL ID | CHEMBL5171820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PZHMEFBKSLGDIS-UHFFFAOYSA-N |
7
Targets
7
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
543.7
MW (Da)
3.12
ALogP
10
HBA
3
HBD
115.3
PSA (Ų)
0.21
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 7 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT1 CHEMBL6031 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.62 | 7.62 | 24.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 7.29 | 7.29 | 51.0 | 1 |
| HT-29 CHEMBL384 | IC50 | 5.1 | 5.1 | 8000.0 | 1 |
| K562 CHEMBL385 | IC50 | 4.99 | 4.99 | 10130.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.92 | 4.92 | 12070.0 | 1 |
| HeLa CHEMBL399 | IC50 | 4.53 | 4.53 | 29690.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone-lysine N-methyltransferase EHMT1 | IC50 | = | 1.6 | nM | 8.8 | Inhibition of GLP (unknown origin) | 34847495 |
| Histone deacetylase 6 | IC50 | = | 24.0 | nM | 7.62 | Inhibition of recombinant HDAC6 (unknown origin) using Ac-peptide-AMC as substra... | 34847495 |
| Histone deacetylase 1 | IC50 | = | 51.0 | nM | 7.29 | Inhibition of recombinant human HDAC1 expressed in baculovirus infection system ... | 34847495 |
| HT-29 | IC50 | = | 8000.0 | nM | 5.1 | Antiproliferative activity against human HT-29 cells measured after 72 hrs by MT... | 34847495 |
| K562 | IC50 | = | 10130.0 | nM | 4.99 | Antiproliferative activity against human K562 cells measured after 72 hrs by MTT... | 34847495 |
| HepG2 | IC50 | = | 12070.0 | nM | 4.92 | Antiproliferative activity against human HepG2 cells measured after 72 hrs by MT... | 34847495 |
| HeLa | IC50 | = | 29690.0 | nM | 4.53 | Antiproliferative activity against human HeLa cells measured after 72 hrs by MTT... | 34847495 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34847495 | 10.1016/j.bmc.2021.116524 | Histone deacetylase 1 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | Histone deacetylase 6 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | Histone-lysine N-methyltransferase EHMT1 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | A-431 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | HT-29 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | HeLa | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | K562 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | MDA-MB-231 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | HCT-116 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | HepG2 | 1 |
| 34847495 | 10.1016/j.bmc.2021.116524 | L02 | 1 |
Data from ChEMBL 36 via Core Engine