Compound Detail
CHEMBL5218693
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(CC)CC2)c1ncc(-c2cc3ccc(C)nc3cc2OC)o1
Basic Information
| ChEMBL ID | CHEMBL5218693 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FXPADAPJDQKKIW-SXOMAYOGSA-N |
5
Targets
6
Activities
2
Assay Types
12
PK Parameters
8
Publications
0
Known Names
Molecular Properties
560.7
MW (Da)
6.42
ALogP
7
HBA
1
HBD
97.6
PSA (Ų)
0.24
QED
2
Ro5 Violations
13
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.96
EC50 2 meas. best 7.62
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.96 | 8.96 | 1.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 7.62 | 7.6 | 24.0 | 2 |
| Histone deacetylase 6 CHEMBL1865 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
| Histone deacetylase 8 CHEMBL3192 | IC50 | 4.41 | 4.41 | 39000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.29 | 4.29 | 51000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 616.81 | ng.hr.mL-1 | Rattus norvegicus |
| AUC | 39.25 | ng.hr.mL-1 | Canis lupus familiaris |
| CL | 65.0 | mL.min-1.kg-1 | Rattus norvegicus |
| CL | 2.9 | mL.min-1.kg-1 | Canis lupus familiaris |
| Cmax | 150.0 | nM | Rattus norvegicus |
| Cmax | 15.0 | nM | Canis lupus familiaris |
| F | 25.0 | % | Rattus norvegicus |
| F | 11.0 | % | Canis lupus familiaris |
| T1/2 | 5.4 | hr | Rattus norvegicus |
| T1/2 | 91.0 | hr | Canis lupus familiaris |
| Tmax | 5.0 | 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 2 | IC50 | = | 1.1 | nM | 8.96 | Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... | 33797924 |
| Unchecked | EC50 | = | 24.0 | nM | 7.62 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Unchecked | EC50 | = | 26.0 | nM | 7.58 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Histone deacetylase 6 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of HDAC6 (unknown origin) using BML-KI104 as substrate preincubated f... | 33797924 |
| Histone deacetylase 8 | IC50 | = | 39000.0 | nM | 4.41 | Inhibition of HDAC8 (unknown origin) using BML-KI178 as substrate preincubated f... | 33797924 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 51000.0 | nM | 4.29 | 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