Compound Detail
CHEMBL57107
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Basic Information
| ChEMBL ID | CHEMBL57107 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ATWJTSVDLBPZQP-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
264.3
MW (Da)
1.87
ALogP
3
HBA
3
HBD
78.4
PSA (Ų)
0.38
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.25
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase CHEMBL2093865 | IC50 | 6.25 | 6.125 | 568.0 | 2 |
| Histone deacetylase (HDAC1 and HDAC2) CHEMBL2111429 | IC50 | 6.0 | 6.0 | 1006.0 | 2 |
| HCT-116 CHEMBL394 | IC50 | 5.98 | 5.98 | 1040.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase | IC50 | = | 568.0 | nM | 6.25 | Concentration required to inhibit human Histone deacetylase (HDAC) enzyme by 50% | 11831887 |
| Histone deacetylase | IC50 | = | 1006.0 | nM | 6.0 | Inhibitory concentration against human histone deacetylase | 14613312 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 1010.0 | nM | 6.0 | Inhibitory activity against histone deacetylase (HDAC1 and HDAC2) isolated from ... | 14552787 |
| Histone deacetylase (HDAC1 and HDAC2) | IC50 | = | 1006.0 | nM | 6.0 | Inhibitory activity was tested against histone deacetylase (HDAC). | 12749893 |
| HCT-116 | IC50 | = | 1040.0 | nM | 5.98 | Concentration required to inhibit the HCT116 cell growth by 50%. | 11831887 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 11831887 | 10.1021/jm015568c | Histone deacetylase | 3 |
| 14613312 | 10.1021/jm0303094 | Histone deacetylase | 1 |
| 14552787 | 10.1016/j.bmcl.2003.07.012 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 12749893 | 10.1016/s0960-894x(03)00301-9 | Histone deacetylase (HDAC1 and HDAC2) | 1 |
| 11831887 | 10.1021/jm015568c | HCT-116 | 1 |
| 28947154 | 10.1016/j.bmcl.2017.09.036 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine