Compound Detail
CHEMBL3740778
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#CCN(CCN1CCN(c2ccc3[nH]ccc3c2Cl)CC1)[C@H]1CCc2nc(N)sc2C1.O=C(O)C(F)(F)F
Basic Information
| ChEMBL ID | CHEMBL3740778 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DBPJWAZLNMDUCJ-NTISSMGPSA-N |
| Parent Compound | CHEMBL3742429 |
| Active Moiety | CHEMBL3742429 |
4
Targets
6
Activities
2
Assay Types
3
PK Parameters
4
Publications
0
Known Names
Molecular Properties
470.1
MW (Da)
3.37
ALogP
7
HBA
2
HBD
88.2
PSA (Ų)
0.54
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 7.96
Ki 2 meas. best 7.84
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(3) dopamine receptor CHEMBL234 | EC50 | 7.96 | 7.96 | 10.9 | 1 |
| D(3) dopamine receptor CHEMBL3138 | Ki | 7.84 | 7.84 | 14.4 | 1 |
| D(2) dopamine receptor CHEMBL217 | EC50 | 7.67 | 6.4833 | 21.6 | 3 |
| D(2) dopamine receptor CHEMBL339 | Ki | 7.06 | 7.06 | 86.5 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ke | 29.0 | nM | Homo sapiens |
| Ke | 37.2 | nM | Homo sapiens |
| Ke | 20.9 | nM | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(3) dopamine receptor | EC50 | = | 10.9 | nM | 7.96 | Agonist activity at human D3 receptor expressed in CHO cells by [35S]GTPgammaS b... | 26555041 |
| D(3) dopamine receptor | Ki | = | 14.4 | nM | 7.84 | Displacement of [3H]Spiroperidol from cloned rat dopamine D3 receptor expressed ... | 26555041 |
| D(2) dopamine receptor | EC50 | = | 21.6 | nM | 7.67 | Agonist activity at human D2 receptor expressed in CHO cells by [35S]GTPgammaS b... | 26555041 |
| D(2) dopamine receptor | Ki | = | 86.5 | nM | 7.06 | Displacement of [3H]Spiroperidol from cloned rat dopamine D2L receptor expressed... | 26555041 |
| D(2) dopamine receptor | EC50 | = | 423.0 | nM | 6.37 | Antagonist activity against human D2 receptor expressed in CHO cells assessed as... | 26555041 |
| D(2) dopamine receptor | EC50 | = | 3930.0 | nM | 5.41 | Antagonist activity against human D2 receptor expressed in CHO cells assessed as... | 26555041 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26555041 | 10.1021/acs.jmedchem.5b01031 | D(2) dopamine receptor | 8 |
| 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 | Rattus norvegicus | 1 |
Data from ChEMBL 36 via Core Engine