Compound Detail
CHEMBL3740041
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CCCN(CCN1CCN(c2ccc3cc[nH]c3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3740041 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SKLZAZBJAPMPHI-FERBBOLQSA-N |
| Parent Compound | CHEMBL3742426 |
| Active Moiety | CHEMBL3742426 |
5
Targets
5
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
473.1
MW (Da)
4.25
ALogP
6
HBA
2
HBD
64.4
PSA (Ų)
0.54
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 3 meas. best 8.85
Ki 2 meas. best 8.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL3138 | Ki | 8.94 | 8.94 | 1.1 | 1 |
| D(3) dopamine receptor CHEMBL234 | EC50 | 8.85 | 8.85 | 1.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 8.49 | 8.49 | 3.2 | 1 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.79 | 7.79 | 16.4 | 1 |
| No relevant target CHEMBL2362975 | EC50 | 4.66 | 4.66 | 21720.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | Ki | = | 1.15 | nM | 8.94 | Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed ... | 26555041 |
| D(3) dopamine receptor | EC50 | = | 1.41 | nM | 8.85 | Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS b... | 26555041 |
| D(2) dopamine receptor | EC50 | = | 3.23 | nM | 8.49 | Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS b... | 26555041 |
| D(2) dopamine receptor | Ki | = | 16.4 | nM | 7.79 | Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed... | 26555041 |
| No relevant target | EC50 | = | 21720.0 | nM | 4.66 | Antioxidant activity assessed as DPPH free radical scavenging activity after 30 ... | 26555041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(2) dopamine receptor | 3 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(3) dopamine receptor | 3 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | Unchecked | 2 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | No relevant target | 2 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | NON-PROTEIN TARGET | 2 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | ADMET | 1 |
| 26555041 | 10.1021/acs.jmedchem.5b01031 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine