Compound Detail
CHEMBL5218556
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2ccc3nc(C)ccc3c2)[nH]1
Basic Information
| ChEMBL ID | CHEMBL5218556 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KQVHRQCACSBEJB-VPUSJEBWSA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
515.7
MW (Da)
5.75
ALogP
5
HBA
2
HBD
91.0
PSA (Ų)
0.32
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 9.48
EC50 2 meas. best 7.57
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 9.48 | 9.48 | 0.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.57 | 7.555 | 27.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 5.82 | 5.82 | 1500.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 5.14 | 5.14 | 7200.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.37 | 4.37 | 43000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5.157 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 45.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 4.0 | nM | Rattus norvegicus |
| F | 0.1 | % | Rattus norvegicus |
| T1/2 | 2.9 | hr | Rattus norvegicus |
| Tmax | 0.3 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 3 | IC50 | = | 0.33 | nM | 9.48 | Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... | 33797924 |
| Unchecked | EC50 | = | 27.0 | nM | 7.57 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Unchecked | EC50 | = | 29.0 | nM | 7.54 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Histone deacetylase 6 | IC50 | = | 1500.0 | nM | 5.82 | Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... | 33797924 |
| Histone deacetylase 8 | IC50 | = | 7200.0 | nM | 5.14 | Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... | 33797924 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 43000.0 | nM | 4.37 | Inhibition of human ERG | 33797924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33797924 | 10.1021/acs.jmedchem.0c02150 | ADMET | 6 |
| 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