Compound Detail
CHEMBL4099599
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CCC(=O)CCCCC[C@@H]1NC(=O)C2CCCCN2C(=O)[C@H](C(C)CC)NC(=O)[C@H](Cc2cn(OC)c3ccccc23)NC1=O
Basic Information
| ChEMBL ID | CHEMBL4099599 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JWOGUUIOCYMBPV-BOLHLUFPSA-N |
5
Targets
5
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
623.8
MW (Da)
3.07
ALogP
7
HBA
3
HBD
138.8
PSA (Ų)
0.31
QED
1
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 8.15
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) CHEMBL2111363 | IC50 | 8.15 | 8.15 | 7.0 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.04 | 8.04 | 9.1 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.6 | 5.6 | 2530.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.58 | 5.58 | 2610.0 | 1 |
| Histone deacetylase 8 CHEMBL3797017 | IC50 | 4.54 | 4.54 | 28840.0 | 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) | IC50 | = | 7.0 | nM | 8.15 | Inhibition of full length human C-terminal His-tagged KDAC3/N-terminal GST-tagge... | 28259528 |
| Histone deacetylase 1 | IC50 | = | 9.1 | nM | 8.04 | Inhibition of full length human C-terminal FLAG/His-tagged KDAC1 expressed in ba... | 28259528 |
| Histone deacetylase 8 | IC50 | = | 2530.0 | nM | 5.6 | Inhibition of full length human C-terminal His-tagged KDAC8 expressed in baculov... | 28259528 |
| Histone deacetylase 6 | IC50 | = | 2610.0 | nM | 5.58 | Inhibition of human KDAC6 expressed in baculovirus expression system using FITC-... | 28259528 |
| Histone deacetylase 8 | IC50 | = | 28840.0 | nM | 4.54 | Inhibition of Schistosoma mansoni KDAC8 using (FAM)-labeled peptide as substrate... | 28259528 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 8 | 2 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 1 | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 3/Nuclear receptor corepressor 2 (HDAC3/NCoR2) | 1 |
| 28259528 | 10.1016/j.bmc.2017.02.020 | Histone deacetylase 6 | 1 |
Data from ChEMBL 36 via Core Engine