Compound Detail
CHEMBL4474827
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL4474827 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISYRNSLKFLBBNZ-UHFFFAOYSA-N |
6
Targets
6
Activities
2
Assay Types
0
PK Parameters
15
Publications
0
Known Names
Molecular Properties
240.3
MW (Da)
1.67
ALogP
3
HBA
2
HBD
76.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.22
IC50 2 meas. best 5.45
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 CHEMBL3155 | Ki | 8.22 | 8.22 | 6.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 6.66 | 6.66 | 220.0 | 1 |
| Cytochrome P450 3A4 CHEMBL340 | IC50 | 5.45 | 5.45 | 3530.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.25 | 5.25 | 5561.0 | 1 |
| 5-hydroxytryptamine receptor 6 CHEMBL3371 | Ki | 5.16 | 5.16 | 6910.0 | 1 |
| Cytochrome P450 2D6 CHEMBL289 | IC50 | 4.56 | 4.56 | 27600.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| 5-hydroxytryptamine receptor 7 | Ki | = | 6.0 | nM | 8.22 | Displacement of [3H]-5-CT from recombinant human 5HT7b receptor expressed in HEK... | 30568756 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 220.0 | nM | 6.66 | Displacement of [3H]-8-OH-DPAT from recombinant human 5HT1A receptor expressed i... | 30568756 |
| Cytochrome P450 3A4 | IC50 | = | 3530.0 | nM | 5.45 | Inhibition of CYP3A4 (unknown origin) using beetle D-luciferin as substrate by C... | 30568756 |
| D(2) dopamine receptor | Ki | = | 5561.0 | nM | 5.25 | Displacement of [3H]-raclopride from recombinant human D2LR receptor expressed i... | 30568756 |
| 5-hydroxytryptamine receptor 6 | Ki | = | 6910.0 | nM | 5.16 | Displacement of [3H]-LSD from recombinant human 5HT6 receptor expressed in HEK29... | 30568756 |
| Cytochrome P450 2D6 | IC50 | = | 27600.0 | nM | 4.56 | Inhibition of CYP2D6 (unknown origin) using beetle D-luciferin as substrate by C... | 30568756 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 30568756 | 10.1039/C8MD00313K | ADMET | 4 |
| 30568756 | 10.1039/C8MD00313K | HepG2 | 2 |
| 30568756 | 10.1039/C8MD00313K | Cytochrome P450 2D6 | 2 |
| 30568756 | 10.1039/C8MD00313K | Cytochrome P450 3A4 | 2 |
| 30568756 | 10.1039/C8MD00313K | ATP-dependent translocase ABCB1 | 1 |
| 30568756 | 10.1039/C8MD00313K | No relevant target | 1 |
| 30568756 | 10.1039/C8MD00313K | Unchecked | 1 |
| 30568756 | 10.1039/C8MD00313K | D(2) dopamine receptor | 1 |
| 30568756 | 10.1039/C8MD00313K | 5-hydroxytryptamine receptor 7 | 1 |
| 30568756 | 10.1039/C8MD00313K | 5-hydroxytryptamine receptor 6 | 1 |
| 30568756 | 10.1039/C8MD00313K | 5-hydroxytryptamine receptor 2A | 1 |
| 30568756 | 10.1039/C8MD00313K | 5-hydroxytryptamine receptor 1A | 1 |
| 30568756 | 10.1039/C8MD00313K | SH-SY5Y | 1 |
| 30568756 | 10.1039/C8MD00313K | HEK293 | 1 |
| 30568756 | 10.1039/C8MD00313K | Cytochrome P450 2C9 | 1 |
Data from ChEMBL 36 via Core Engine