Compound Detail
CHEMBL5268663
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Basic Information
| ChEMBL ID | CHEMBL5268663 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HPHIIHYDOYADFD-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
357.4
MW (Da)
1.67
ALogP
5
HBA
3
HBD
97.8
PSA (Ų)
0.56
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.36
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.36 | 8.36 | 4.4 | 1 |
| MCF7 CHEMBL387 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
| A549 CHEMBL392 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
| HeLa CHEMBL399 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
| Jurkat E6.1 CHEMBL4296446 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
| B16-F10 CHEMBL612656 | IC50 | 5.14 | 5.14 | 7190.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 4.42 | nM | 8.36 | Inhibition of HDAC3 (unknown origin) | 32791404 |
| B16-F10 | IC50 | = | 7190.0 | nM | 5.14 | Cytotoxicity against mouse B16-F10 cells assessed as inhibition of cell growth b... | 32791404 |
| A549 | IC50 | = | 7190.0 | nM | 5.14 | Cytotoxicity against human A549 cells assessed as inhibition of cell growth by M... | 32791404 |
| HeLa | IC50 | = | 7190.0 | nM | 5.14 | Cytotoxicity against human HeLa cells assessed as inhibition of cell growth by M... | 32791404 |
| MCF7 | IC50 | = | 7190.0 | nM | 5.14 | Cytotoxicity against human MCF7 cells assessed as inhibition of cell growth by M... | 32791404 |
| Jurkat E6.1 | IC50 | = | 7190.0 | nM | 5.14 | Cytotoxicity against human Jurkat E6.1 cells assessed as inhibition of cell grow... | 32791404 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32791404 | 10.1016/j.ejmech.2020.112679 | ADMET | 5 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Histone deacetylase 3 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | B16-F10 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | A549 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | HeLa | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | MCF7 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | Jurkat E6.1 | 1 |
| 32791404 | 10.1016/j.ejmech.2020.112679 | HEK293 | 1 |
Data from ChEMBL 36 via Core Engine