Compound Detail
CHEMBL5220408
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CCC(=O)CCCCC[C@H](NC(=O)[C@H]1CC12CCN(C)CC2)c1ncc(-c2cc3ccc(C)nc3cc2F)o1
Basic Information
| ChEMBL ID | CHEMBL5220408 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OTDRPXYPNVACGD-RSXGOPAZSA-N |
5
Targets
6
Activities
2
Assay Types
6
PK Parameters
8
Publications
0
Known Names
Molecular Properties
534.7
MW (Da)
6.16
ALogP
6
HBA
1
HBD
88.3
PSA (Ų)
0.30
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.89
EC50 2 meas. best 6.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histone deacetylase 3 CHEMBL1829 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Histone deacetylase 1 CHEMBL325 | IC50 | 8.89 | 8.89 | 1.3 | 1 |
| Histone deacetylase 2 CHEMBL1937 | IC50 | 8.29 | 8.29 | 5.1 | 1 |
| Unchecked CHEMBL612545 | EC50 | 6.8 | 6.75 | 160.0 | 2 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.52 | 4.52 | 30000.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| AUC | 160.4 | ng.hr.mL-1 | Rattus norvegicus |
| CL | 71.0 | mL.min-1.kg-1 | Rattus norvegicus |
| Cmax | 63.0 | nM | Rattus norvegicus |
| F | 6.9 | % | Rattus norvegicus |
| T1/2 | 1.9 | hr | Rattus norvegicus |
| Tmax | 2.0 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histone deacetylase 1 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of recombinant human HDAC1 using BML-KI104 as substrate preincubated ... | 33797924 |
| Histone deacetylase 3 | IC50 | = | 1.3 | nM | 8.89 | Inhibition of human full length FLAG-tagged HDAC3 expressed in HEK293F cells usi... | 33797924 |
| Histone deacetylase 2 | IC50 | = | 5.1 | nM | 8.29 | Inhibition of human full length FLAG-tagged HDAC2 expressed in baculovirus infec... | 33797924 |
| Unchecked | EC50 | = | 160.0 | nM | 6.8 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Unchecked | EC50 | = | 200.0 | nM | 6.7 | Induction of HIV latency reactivation in Jurkat 2C4 cells assessed as reactivati... | 33797924 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 30000.0 | nM | 4.52 | Inhibition of human ERG | 33797924 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 33797924 | 10.1021/acs.jmedchem.0c02150 | ADMET | 7 |
| 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