Compound Detail
CHEMBL5218749
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cn(C)c3ccccc3c2=O)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5218749 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | INNDKWJOTJXKOA-RPBOFIJWSA-N |
5
Targets
6
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
531.7
MW (Da)
4.75
ALogP
6
HBA
2
HBD
100.1
PSA (Ų)
0.35
QED
1
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.08
EC50 2 meas. best 5.03
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.08 | 8.08 | 8.4 | 1 |
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.0 | 8.0 | 10.0 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 7.39 | 7.39 | 41.0 | 1 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.35 | 6.35 | 450.0 | 1 |
| Unchecked CHEMBL612545 | EC50 | 5.03 | 4.995 | 9300.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 8.4 | nM | 8.08 | Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... | 33797924 |
| Histone deacetylase 3 | IC50 | = | 10.0 | nM | 8.0 | Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... | 33797924 |
| Histone deacetylase 2 | IC50 | = | 41.0 | nM | 7.39 | Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... | 33797924 |
| Histone deacetylase 6 | IC50 | = | 450.0 | nM | 6.35 | Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... | 33797924 |
| Unchecked | EC50 | = | 9300.0 | nM | 5.03 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Unchecked | EC50 | = | 11000.0 | nM | 4.96 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Unchecked | 2 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 1 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 2 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 3 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 6 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Histone deacetylase 8 | 1 |
| 33797924 | 10.1021/acs.jmedchem.0c02150 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
Data from ChEMBL 36 via Core Engine