Compound Detail
CHEMBL5176229
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
N/C(=N\C(=O)NCCCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5176229 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LWJGSJNOFIWGGP-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5221444 |
| Active Moiety | CHEMBL5221444 |
6
Targets
17
Activities
3
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
568.7
MW (Da)
-0.09
ALogP
10
HBA
8
HBD
262.6
PSA (Ų)
0.08
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 7 meas. best 10.83
EC50 5 meas. best 7.7
Ki 5 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Kd | 10.83 | 10.83 | 0.0 | 2 |
| D(3) dopamine receptor CHEMBL234 | Kd | 10.59 | 10.59 | 0.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 8.28 | 8.28 | 5.2 | 1 |
| Histamine H2 receptor CHEMBL1941 | Kd | 7.91 | 7.91 | 12.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 7.7 | 7.1833 | 19.9 | 3 |
| D(3) dopamine receptor CHEMBL234 | Ki | 7.22 | 7.22 | 60.3 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 6.53 | 6.53 | 295.1 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.02 | 6.02 | 955.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 5.95 | 5.95 | 1122.0 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.45 | 5.45 | 3548.1 | 1 |
| Histamine H3 receptor CHEMBL264 | Ki | 5.0 | 5.0 | 10000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H2 receptor | 8 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Unchecked | 5 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | D(2) dopamine receptor | 5 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | D(3) dopamine receptor | 4 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H1 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H3 receptor | 2 |
| 34110814 | 10.1021/acs.jmedchem.1c00692 | Histamine H4 receptor | 2 |
Data from ChEMBL 36 via Core Engine