Compound Detail
CHEMBL4540849
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Basic Information
| ChEMBL ID | CHEMBL4540849 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PHZSQKZXVYUBRJ-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4597895 |
| Active Moiety | CHEMBL4597895 |
5
Targets
6
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names
Molecular Properties
323.5
MW (Da)
5.39
ALogP
2
HBA
0
HBD
12.5
PSA (Ų)
0.60
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.39
Ki 2 meas. best 7.6
Kd 1 meas. best 6.53
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Histamine H3 receptor CHEMBL264 | IC50 | 8.39 | 8.39 | 4.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 7.6 | 7.6 | 25.0 | 1 |
| Histamine H1 receptor CHEMBL3943 | Kd | 6.53 | 6.53 | 295.1 | 1 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240 | IC50 | 5.76 | 5.76 | 1750.0 | 1 |
| HepG2 CHEMBL395 | IC50 | 4.76 | 4.76 | 17200.0 | 1 |
| Histamine H4 receptor CHEMBL3759 | Ki | 4.7 | 4.7 | 19900.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Histamine H3 receptor | IC50 | = | 4.04 | nM | 8.39 | Antagonist activity at human H3R expressed in HEK293 cells assessed as reduction... | 28797771 |
| Histamine H3 receptor | Ki | = | 25.0 | nM | 7.6 | Displacement of [3H]-N-alpha-methylhistamine from human recombinant full length ... | 28797771 |
| Histamine H1 receptor | Kd | = | 295.12 | nM | 6.53 | Antagonist activity at histamine H1 receptor in guinea-pig ileum assessed as inh... | 28797771 |
| Voltage-gated inwardly rectifying potassium channel KCNH2 | IC50 | = | 1750.0 | nM | 5.76 | Inhibition of human ERG expressed in CHO cells at holding potential of -90 mV by... | 28797771 |
| HepG2 | IC50 | = | 17200.0 | nM | 4.76 | Cytotoxicity against human HepG2 cells assessed as cell viability incubated for ... | 28797771 |
| Histamine H4 receptor | Ki | = | 19900.0 | nM | 4.7 | Displacement of [3H]histamine from human recombinant H4R expressed in CHO cells ... | 28797771 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28797771 | 10.1016/j.bmc.2017.07.058 | ADMET | 7 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Histamine H3 receptor | 3 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Histamine H1 receptor | 2 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Rattus norvegicus | 2 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | HepG2 | 2 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Cytochrome P450 3A4 | 2 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Unchecked | 1 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Voltage-gated inwardly rectifying potassium channel KCNH2 | 1 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Muscarinic acetylcholine receptor M3 | 1 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Histamine H4 receptor | 1 |
| 28797771 | 10.1016/j.bmc.2017.07.058 | Cytochrome P450 2D6 | 1 |
Data from ChEMBL 36 via Core Engine