Compound Detail
CHEMBL4782879
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COc1ccc(-c2ccccc2C2CCN(C[C@@H](O)COc3ccc(-c4cn5ccccc5n4)cc3)CC2)cc1
Basic Information
| ChEMBL ID | CHEMBL4782879 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FFVPXLHERBCGNG-MUUNZHRXSA-N |
6
Targets
6
Activities
3
Assay Types
3
PK Parameters
10
Publications
0
Known Names
Molecular Properties
533.7
MW (Da)
6.30
ALogP
6
HBA
1
HBD
59.2
PSA (Ų)
0.24
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 5.57
Ki 2 meas. best 7.44
IC50 1 meas. best 5.73
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 7.44 | 7.44 | 36.0 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.73 | 5.73 | 1863.0 | 1 |
| HepG2 CHEMBL395 | EC50 | 5.57 | 5.57 | 2720.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.56 | 5.56 | 2750.0 | 1 |
| SH-SY5Y CHEMBL614910 | EC50 | 5.44 | 5.44 | 3620.0 | 1 |
| MCF7 CHEMBL387 | EC50 | 5.24 | 5.24 | 5820.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| CL | 12.4 | mL.min-1.g-1 | Rattus norvegicus |
| T1/2 | 0.9333 | hr | Rattus norvegicus |
| T1/2 | 3.033 | hr | Rattus norvegicus |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 36.0 | nM | 7.44 | Displacement of [3H]-5-CT from human 5-HT7R expressed in human HEK293 cells asse... | 32442850 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1863.0 | nM | 5.73 | Inhibition of human ERG expressed in CHO cells by patch clamp method | 32442850 |
| HepG2 | EC50 | = | 2720.0 | nM | 5.57 | Cytotoxicity against human HepG2 cells after 48 hrs by MTT assay | 32442850 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 2750.0 | nM | 5.56 | Displacement of [3H]-8-OH-DPAT from human 5-HT1A expressed in human HEK293 cells... | 32442850 |
| SH-SY5Y | EC50 | = | 3620.0 | nM | 5.44 | Cytotoxicity against human SH-SY5Y cells after 48 hrs by MTT assay | 32442850 |
| MCF7 | EC50 | = | 5820.0 | nM | 5.24 | Cytotoxicity against human MCF7 cells after 48 hrs by MTT assay | 32442850 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 32442850 | 10.1016/j.ejmech.2020.112395 | ADMET | 4 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | 5-hydroxytryptamine receptor 7 | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | 5-hydroxytryptamine receptor 1A | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | Albumin | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | MCF7 | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | HepG2 | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | SH-SY5Y | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | Sodium channel protein type 5 subunit alpha | 1 |
| 32442850 | 10.1016/j.ejmech.2020.112395 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine