Compound Detail
CHEMBL199876
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O=c1[nH]c2[nH]c(-c3ccc(Cl)cc3)cc2c(=O)n1CCN1CCN(c2ccccc2Cl)CC1
Basic Information
| ChEMBL ID | CHEMBL199876 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XRHMVCVKZQLVNP-UHFFFAOYSA-N |
6
Targets
6
Activities
1
Assay Types
0
PK Parameters
13
Publications
0
Known Names
Molecular Properties
484.4
MW (Da)
3.81
ALogP
5
HBA
2
HBD
77.1
PSA (Ų)
0.45
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 6 meas. best 8.58
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 CHEMBL1907610 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| Adrenergic receptor alpha-1 CHEMBL2094251 | Ki | 8.58 | 8.58 | 2.6 | 1 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 6.26 | 6.26 | 544.4 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL214 | Ki | 5.82 | 5.82 | 1513.0 | 1 |
| 5-hydroxytryptamine receptor 1A CHEMBL273 | Ki | 5.82 | 5.82 | 1513.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.62 | 5.62 | 2370.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Adrenergic receptor alpha-1 | Ki | = | 2.64 | nM | 8.58 | Binding affinity to adrenergic alpha-1 receptor | 16216506 |
| Adrenergic receptor alpha-1 | Ki | = | 2.64 | nM | 8.58 | Displacement of [3H]prazosin from alpha1-ARs in CRL:CD(SD)BR-COBS rat brain cort... | 21802308 |
| D(1A) dopamine receptor | Ki | = | 544.4 | nM | 6.26 | Binding affinity to dopamine D1 receptor | 16216506 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1513.0 | nM | 5.82 | Binding affinity to 5HT1A | 16216506 |
| 5-hydroxytryptamine receptor 1A | Ki | = | 1513.0 | nM | 5.82 | Displacement of [3H]-8-OH-DPAT from 5HT1A in CRL:CD(SD)BR-COBS rat brain hippoca... | 21802308 |
| D(2) dopamine receptor | Ki | = | 2370.0 | nM | 5.62 | Binding affinity to dopamine D2 receptor | 16216506 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Unchecked | 4 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Adrenergic receptor alpha-1 | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | 5-hydroxytryptamine receptor 1A | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(1A) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | D(2) dopamine receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha-1A adrenergic receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha-1B adrenergic receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha-1D adrenergic receptor | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha adrenergic receptor 1A and 1D | 1 |
| 16216506 | 10.1016/j.bmcl.2005.09.027 | Alpha adrenergic receptor 1A and 1B | 1 |
| 21802308 | 10.1016/j.bmc.2011.06.043 | Adrenergic receptor alpha-1 | 1 |
| 21802308 | 10.1016/j.bmc.2011.06.043 | 5-hydroxytryptamine receptor 1A | 1 |
| 21802308 | 10.1016/j.bmc.2011.06.043 | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine