Compound Detail
CHEMBL3621348
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CCC[C@H]1NC(=O)[C@@H](Cc2ccc(O)cc2)NC(=O)[C@@H](C)NC(=O)[C@@H](C(C)C)NC(=O)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL3621348 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ZXJJMJVADDJLMN-MZCHELMPSA-N |
5
Targets
6
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
460.6
MW (Da)
1.00
ALogP
5
HBA
5
HBD
136.6
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 6.11
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | Ki | 6.11 | 5.815 | 780.0 | 2 |
| Histone deacetylase 2 CHEMBL1937 | Ki | 5.85 | 5.85 | 1400.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | Ki | 5.62 | 5.62 | 2400.0 | 1 |
| Polyamine deacetylase HDAC10 CHEMBL5103 | Ki | 5.4 | 5.4 | 4000.0 | 1 |
| Histone deacetylase 11 CHEMBL3310 | Ki | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | Ki | = | 780.0 | nM | 6.11 | Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substr... | - |
| Histone deacetylase 2 | Ki | = | 1400.0 | nM | 5.85 | Inhibition of human recombinant HDAC2 using Ac-Leu-Gly-Lys (Ac)-AMC substrate in... | - |
| Histone deacetylase 1 | Ki | = | 2400.0 | nM | 5.62 | Inhibition of human recombinant HDAC1 using Ac-Leu-Gly-Lys (Ac)-AMC substrate in... | - |
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | Ki | = | 3000.0 | nM | 5.52 | Inhibition of human recombinant HDAC3/NCoR2 using Ac-Leu-Gly-Lys (Ac)-AMC substr... | - |
| Polyamine deacetylase HDAC10 | Ki | = | 4000.0 | nM | 5.4 | Inhibition of human recombinant HDAC10 using Ac-Arg-His-Lys (Ac)-Lys (Ac)-AMC su... | - |
| Histone deacetylase 11 | Ki | = | 6000.0 | nM | 5.22 | Inhibition of human recombinant HDAC11 using Ac-Leu-Gly-Lys (Ac)-AMC substrate i... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1039/C4MD00252K | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 2 |
| - | 10.1039/C4MD00252K | NON-PROTEIN TARGET | 2 |
| - | 10.1039/C4MD00252K | Histone deacetylase 1 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 2 | 1 |
| - | 10.1039/C4MD00252K | Polyamine deacetylase HDAC10 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 11 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 8 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 4 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 5 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 7 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 9 | 1 |
| - | 10.1039/C4MD00252K | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine