Compound Detail
CHEMBL4101684
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NC(=O)c1c(NC(=O)Nc2ccc(Cl)cc2)sc2c1CCN(CCCNC(=O)CCc1c[nH]c3ccccc13)C2
Basic Information
| ChEMBL ID | CHEMBL4101684 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JSGCPWMOHCOCSC-UHFFFAOYSA-N |
3
Targets
3
Activities
2
Assay Types
2
PK Parameters
7
Publications
0
Known Names
Molecular Properties
579.1
MW (Da)
5.12
ALogP
5
HBA
5
HBD
132.3
PSA (Ų)
0.17
QED
2
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.77
EC50 1 meas. best 7.0
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Danio rerio CHEMBL613963 | EC50 | 7.0 | 7.0 | 100.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.77 | 4.77 | 17000.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 4.7 | 4.7 | 20100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| F | 1.0 | % | Rattus norvegicus |
| T1/2 | 7.1 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Danio rerio | EC50 | = | 100.0 | nM | 7.0 | Protection against neomycin-induced hair cell death in AB zebra fish larvae asse... | 28992413 |
| HepG2 | IC50 | = | 17000.0 | nM | 4.77 | Cytotoxicity against human HepG2 cells assessed as decrease in cell growth after... | 28992413 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 20100.0 | nM | 4.7 | Inhibition of human ERG expressed in HEK293 cells assessed as decrease in peak t... | 28992413 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Rattus norvegicus | 3 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | No relevant target | 2 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Plasma | 2 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Danio rerio | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | HepG2 | 1 |
| 28992413 | 10.1021/acs.jmedchem.7b00932 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine