Compound Detail
CHEMBL5220278
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL5220278 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMWGQRJJRHORGQ-FTJBHMTQSA-N |
6
Targets
7
Activities
2
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
546.7
MW (Da)
6.03
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.28
QED
2
Ro5 Violations
12
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 9.46
EC50 2 meas. best 7.41
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 1 CHEMBL325 | IC50 | 9.46 | 9.46 | 0.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.41 | 7.375 | 39.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.34 | 6.34 | 460.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.47 | 4.47 | 34000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 5467.1 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 311.62 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 25.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 6.0 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 2500.0 | nM | Rattus norvegicus |
| Cmax | 72.0 | nM | Canis lupus familiaris |
| F | 78.0 | % | Rattus norvegicus |
| F | 42.0 | % | Canis lupus familiaris |
| T1/2 | 4.8 | hr | Rattus norvegicus |
| T1/2 | 43.0 | hr | Canis lupus familiaris |
| Tmax | 4.0 | hr | Rattus norvegicus |
| Tmax | 3.0 | hr | Canis lupus familiaris |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 0.35 | nM | 9.46 | Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... | 33797924 |
| Histone deacetylase 2 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... | 33797924 |
| Unchecked | EC50 | = | 39.0 | nM | 7.41 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Unchecked | EC50 | = | 46.0 | nM | 7.34 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Histone deacetylase 6 | IC50 | = | 460.0 | nM | 6.34 | Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... | 33797924 |
| Histone deacetylase 8 | IC50 | = | 20000.0 | nM | 4.7 | Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... | 33797924 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 34000.0 | nM | 4.47 | Inhibition of human ERG | 33797924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33797924 | 10.1021/acs.jmedchem.0c02150 | ADMET | 14 |
| 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