Compound Detail
CHEMBL5413269
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CC[C@H](C)[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCCCC(=O)NO)NC(=O)[C@H]2CCCCN2C1=O
Basic Information
| ChEMBL ID | CHEMBL5413269 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | AYXFWPSPCQNMLC-LKLZPQJISA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
596.7
MW (Da)
2.06
ALogP
6
HBA
6
HBD
172.7
PSA (Ų)
0.14
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 10.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | Ki | 10.4 | 9.6 | 0.0 | 2 |
| Histone deacetylase 1 CHEMBL325 | Ki | 9.49 | 9.49 | 0.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 9.46 | 9.46 | 0.3 | 1 |
| Histone deacetylase 11 CHEMBL3310 | Ki | 7.75 | 7.75 | 18.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | Ki | 7.64 | 7.64 | 23.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | Ki | = | 0.04 | nM | 10.4 | Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant | 37651268 |
| Histone deacetylase 1 | Ki | = | 0.32 | nM | 9.49 | Binding affinity to HDAC1 (unknown origin) assessed as inhibition constant(ki,1) | 37651268 |
| Histone deacetylase 2 | Ki | = | 0.35 | nM | 9.46 | Binding affinity to HDAC2 (unknown origin) assessed as inhibition constant(ki,1) | 37651268 |
| Histone deacetylase 3 | Ki | = | 1.6 | nM | 8.8 | Binding affinity to HDAC3 (unknown origin) assessed as inhibition constant(ki,1) | 37651268 |
| Histone deacetylase 11 | Ki | = | 18.0 | nM | 7.75 | Binding affinity to human HDAC11 assessed as inhibition constant (ki,1) | 37651268 |
| Histone deacetylase 6 | Ki | = | 23.0 | nM | 7.64 | Binding affinity to recombinant human HDAC6 using Ac-Leu-Gly-Lys(Ac)-AMC as subs... | 37651268 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 3 | 5 |
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 6 | 5 |
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 11 | 3 |
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 2 | 2 |
| 37651268 | 10.1021/acs.jmedchem.3c01160 | Histone deacetylase 1 | 2 |
Data from ChEMBL 36 via Core Engine