Compound Detail
CHEMBL4060837
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Cc1ccc(S(=O)(=O)[O-])cc1.O=C(NCCCCN1CC[N+]2(CCOc3ccccc32)CC1)c1cc2ccccn2n1
Basic Information
| ChEMBL ID | CHEMBL4060837 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XPGSJIUQAJGTDW-UHFFFAOYSA-N |
| Parent Compound | CHEMBL4117325 |
| Active Moiety | CHEMBL4117325 |
4
Targets
5
Activities
1
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
420.5
MW (Da)
2.56
ALogP
5
HBA
1
HBD
58.9
PSA (Ų)
0.49
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 5 meas. best 6.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | Ki | 6.7 | 6.7 | 200.0 | 1 |
| Unchecked CHEMBL612545 | Ki | 6.05 | 6.05 | 900.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 5.35 | 5.275 | 4500.0 | 2 |
| D(1A) dopamine receptor CHEMBL2056 | Ki | 5.24 | 5.24 | 5700.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 200.0 | nM | 6.7 | Displacement of [3H]spiperone from human D3 receptor expressed in CHO cell membr... | 28495386 |
| Unchecked | Ki | = | 900.0 | nM | 6.05 | Displacement of [3H]WAY600135 from porcine cerebral cortex 5-HT1A receptor | 28495386 |
| D(2) dopamine receptor | Ki | = | 4500.0 | nM | 5.35 | Displacement of [3H]spiperone from human D2-short receptor expressed in CHO cell... | 28495386 |
| D(1A) dopamine receptor | Ki | = | 5700.0 | nM | 5.24 | Displacement of [3H]SCH23990 from human D1 receptor expressed in HEK293T cell me... | 28495386 |
| D(2) dopamine receptor | Ki | = | 6300.0 | nM | 5.2 | Displacement of [3H]spiperone from human D2-long receptor expressed in CHO cell ... | 28495386 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(2) dopamine receptor | 2 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(1A) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(1B) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(3) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | D(4) dopamine receptor | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | Unchecked | 1 |
| 28495386 | 10.1016/j.bmc.2017.04.036 | 5-hydroxytryptamine receptor 2A | 1 |
Data from ChEMBL 36 via Core Engine