Compound Detail
CHEMBL542700
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Basic Information
| ChEMBL ID | CHEMBL542700 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | YEWHJCLOUYPAOH-UHFFFAOYSA-N |
| Parent Compound | CHEMBL286080 |
| Active Moiety | CHEMBL286080 |
5
Targets
8
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
255.3
MW (Da)
2.38
ALogP
3
HBA
3
HBD
52.5
PSA (Ų)
0.69
QED
0
Ro5 Violations
1
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.96
EC50 3 meas. best 7.15
IC50 1 meas. best 4.46
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(1A) dopamine receptor CHEMBL2056 | Ki | 8.96 | 8.28 | 1.1 | 2 |
| Adenylate cyclase CHEMBL2095179 | EC50 | 7.15 | 7.15 | 71.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 6.8 | 5.93 | 160.0 | 2 |
| Zinc finger protein mex-5 CHEMBL1293319 | EC50 | 4.62 | 4.62 | 23990.0 | 1 |
| Dopamine receptor CHEMBL2093868 | IC50 | 4.46 | 4.46 | 34430.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(1A) dopamine receptor | Ki | = | 1.1 | nM | 8.96 | The compound was evaluated for the dissociation constant for inhibiting the bind... | 1684995 |
| D(1A) dopamine receptor | Ki | = | 25.0 | nM | 7.6 | The compound was evaluated for the dissociation constant for inhibiting the bind... | 1684995 |
| Adenylate cyclase | EC50 | = | 71.0 | nM | 7.15 | Tested for ability to stimulate dopamine sensitive adenylate cyclase in rat caud... | 6980283 |
| D(2) dopamine receptor | Ki | = | 160.0 | nM | 6.8 | The compound was evaluated for the binding affinity towards Dopamine receptor D2... | 1684995 |
| D(2) dopamine receptor | Ki | = | 8800.0 | nM | 5.06 | The compound was evaluated for the binding affinity towards Dopamine receptor D2... | 1684995 |
| Zinc finger protein mex-5 | EC50 | = | 23990.0 | nM | 4.62 | PUBCHEM_BIOASSAY: Fluorescent Polarization Homogeneous Dose Response HTS to Iden... | - |
| Dopamine receptor | IC50 | = | 34430.0 | nM | 4.46 | Tested for Dopamine receptor activity by the inhibition against spiroperidol bin... | 6980283 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1684995 | 10.1021/jm00116a004 | D(1A) dopamine receptor | 2 |
| 1684995 | 10.1021/jm00116a004 | D(2) dopamine receptor | 2 |
| 6980283 | 10.1021/jm00348a017 | Rattus norvegicus | 2 |
| 6980283 | 10.1021/jm00348a017 | Canis familiaris | 2 |
| 6980283 | 10.1021/jm00348a017 | Adenylate cyclase | 1 |
| 6980283 | 10.1021/jm00348a017 | Dopamine receptor | 1 |
| - | 10.6019/EOS300041 | Replicase polyprotein 1ab | 1 |
| - | 10.6019/EOS300044 | Replicase polyprotein 1ab | 1 |
Data from ChEMBL 36 via Core Engine