Compound Detail
CHEMBL5207281
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CCCCCNC(=O)/N=C(\N)NCCCc1nnc(N)s1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL5207281 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WPIVDYCRNVUSIY-UHFFFAOYSA-N |
| Parent Compound | CHEMBL5222802 |
| Active Moiety | CHEMBL5222802 |
21
Targets
40
Activities
3
Assay Types
0
PK Parameters
20
Publications
0
Known Names
Molecular Properties
313.4
MW (Da)
0.86
ALogP
5
HBA
4
HBD
131.3
PSA (Ų)
0.32
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Kd 21 meas. best 10.83
EC50 14 meas. best 8.36
Ki 5 meas. best 8.52
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 |
| Muscarinic acetylcholine receptor M4 CHEMBL1821 | Kd | 10.28 | 10.28 | 0.1 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | Kd | 10.15 | 10.15 | 0.1 | 1 |
| Beta-1 adrenergic receptor CHEMBL213 | Kd | 10.12 | 10.12 | 0.1 | 1 |
| D(4) dopamine receptor CHEMBL219 | Kd | 10.11 | 10.11 | 0.1 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Kd | 10.1 | 10.1 | 0.1 | 1 |
| Mu-type opioid receptor CHEMBL233 | Kd | 10.05 | 10.05 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | Kd | 10.0 | 10.0 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M3 CHEMBL245 | Kd | 9.92 | 9.92 | 0.1 | 1 |
| Muscarinic acetylcholine receptor M1 CHEMBL216 | Kd | 9.77 | 9.77 | 0.2 | 1 |
| Muscarinic acetylcholine receptor M5 CHEMBL2035 | Kd | 9.7 | 9.7 | 0.2 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Kd | 9.64 | 9.64 | 0.2 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | Kd | 9.62 | 9.62 | 0.2 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | Kd | 9.6 | 9.6 | 0.2 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | Kd | 9.22 | 9.22 | 0.6 | 1 |
| Histamine H2 receptor CHEMBL1941 | Ki | 8.52 | 8.52 | 3.0 | 1 |
| Histamine H3 receptor CHEMBL264 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| Histamine H2 receptor CHEMBL2882 | EC50 | 8.36 | 8.305 | 4.4 | 2 |
| Histamine H1 receptor CHEMBL231 | Kd | 8.35 | 8.35 | 4.5 | 1 |
| Histamine H2 receptor CHEMBL1941 | EC50 | 8.24 | 7.4867 | 5.8 | 3 |
| Histamine H2 receptor CHEMBL1941 | Kd | 7.91 | 7.91 | 12.2 | 1 |
| Histamine H4 receptor CHEMBL3759 | Kd | 7.8 | 7.8 | 16.0 | 1 |
| D(3) dopamine receptor CHEMBL234 | Ki | 6.1 | 6.1 | 794.3 | 1 |
| Muscarinic acetylcholine receptor M2 CHEMBL211 | EC50 | 5.88 | 5.88 | 1318.3 | 1 |
| D(4) dopamine receptor CHEMBL219 | EC50 | 5.65 | 5.65 | 2238.7 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.61 | 5.61 | 2454.7 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 5.55 | 5.55 | 2818.4 | 1 |
| Mu-type opioid receptor CHEMBL233 | EC50 | 5.47 | 5.47 | 3388.4 | 1 |
| Alpha-1A adrenergic receptor CHEMBL229 | EC50 | 5.45 | 5.45 | 3548.1 | 1 |
| Alpha-2A adrenergic receptor CHEMBL1867 | EC50 | 5.31 | 5.31 | 4897.8 | 1 |
| Histamine H1 receptor CHEMBL231 | Ki | 5.19 | 5.19 | 6456.5 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.02 | 5.02 | 9549.9 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | EC50 | 4.49 | 4.49 | 32359.4 | 1 |
| D(1B) dopamine receptor CHEMBL1850 | EC50 | 4.46 | 4.46 | 34673.7 | 1 |
| Beta-2 adrenergic receptor CHEMBL210 | EC50 | 4.2 | 4.2 | 63095.7 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
Literature References
Data from ChEMBL 36 via Core Engine