Compound Detail
CHEMBL5170634
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Basic Information
| ChEMBL ID | CHEMBL5170634 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ICGXHGQIMMAKJH-UHFFFAOYSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
10
Publications
0
Known Names
Molecular Properties
443.5
MW (Da)
3.63
ALogP
4
HBA
3
HBD
98.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 7.38
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 6 CHEMBL1865 | IC50 | 7.38 | 7.38 | 42.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 5.35 | 5.35 | 4480.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 5.1 | 5.1 | 8010.0 | 1 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 5.08 | 5.08 | 8350.0 | 1 |
| HL-60 CHEMBL383 | IC50 | 4.91 | 4.91 | 12200.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 6 | IC50 | = | 42.0 | nM | 7.38 | Inhibition of recombinant human N-terminal GST-tagged HDAC6 (1 to 1215 residues)... | 36351184 |
| Histone deacetylase 2 | IC50 | = | 4480.0 | nM | 5.35 | Inhibition of recombinant human C-terminal FLAG-tagged HDAC2 (1 to 488 residues)... | 36351184 |
| Histone deacetylase 1 | IC50 | = | 8010.0 | nM | 5.1 | Inhibition of recombinant human C-terminal FLAG/His-tagged HDAC1 (1 to 482 resid... | 36351184 |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | IC50 | = | 8350.0 | nM | 5.08 | Inhibition of C-terminal His-tagged recombinant human HDAC3 (1 to 428 residues)/... | 36351184 |
| HL-60 | IC50 | = | 12200.0 | nM | 4.91 | Cytotoxicity against human HL-60 cells assessed as inhibition of cell growth mea... | 36351184 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Unchecked | 4 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 6 | 2 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | HL-60 | 2 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase | 2 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 1 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 2 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Histone deacetylase 4 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | HAL-01 | 1 |
| 36351184 | 10.1021/acs.jmedchem.2c01418 | Jurkat | 1 |
Data from ChEMBL 36 via Core Engine