Compound Detail
CHEMBL2158745
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CC[C@H](C)[C@@H]1NC(=O)[C@@H](Cc2ccc(OC)cc2)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL2158745 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | NXTMDUWTQZXRRK-GXCCDKSUSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
573.7
MW (Da)
1.20
ALogP
7
HBA
5
HBD
166.2
PSA (Ų)
0.15
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.4 | 9.4 | 0.4 | 1 |
| Histone deacetylase 4 CHEMBL3524 | IC50 | 8.52 | 8.52 | 3.0 | 1 |
| Unchecked CHEMBL612545 | IC50 | 8.48 | 8.48 | 3.3 | 1 |
| Histone deacetylase 6 CHEMBL2878 | IC50 | 7.89 | 7.89 | 13.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.4 | nM | 9.4 | Inhibition of human HDAC1 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
| Histone deacetylase 4 | IC50 | = | 3.0 | nM | 8.52 | Inhibition of human HDAC4 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
| Unchecked | IC50 | = | 3.32 | nM | 8.48 | Inhibition of mouse HDAC using [3H]SGRGKGGKGLGKGGAKRHRKVC as substrate incubated... | 23021104 |
| Histone deacetylase 6 | IC50 | = | 13.0 | nM | 7.89 | Inhibition of mouse HDAC6 expressed in HEK293T cells assessed as aminomethyl cou... | 25022972 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 25022972 | 10.1016/j.bmc.2014.06.031 | Unchecked | 2 |
| 23021104 | 10.1016/j.bmcl.2012.03.004 | Unchecked | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Histone deacetylase 1 | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Histone deacetylase 4 | 1 |
| 25022972 | 10.1016/j.bmc.2014.06.031 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine