Compound Detail
CHEMBL54206
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Basic Information
| ChEMBL ID | CHEMBL54206 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | FEFFZKPQSVTBAY-UHFFFAOYSA-N |
5
Targets
6
Activities
3
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
341.4
MW (Da)
3.77
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.81
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.33
Kd 1 meas. best 8.07
Ki 1 meas. best 8.12
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.12 | 8.12 | 7.6 | 1 |
| D(2) dopamine receptor CHEMBL217 | Kd | 8.07 | 8.07 | 8.5 | 1 |
| D(2) dopamine receptor CHEMBL339 | IC50 | 7.33 | 7.33 | 47.1 | 1 |
| N-acetyltransferase Eis CHEMBL3879870 | IC50 | 6.07 | 6.07 | 850.0 | 1 |
| D(1A) dopamine receptor CHEMBL265 | IC50 | 5.55 | 5.55 | 2800.0 | 1 |
| Opioid receptor CHEMBL2094129 | IC50 | 5.49 | 5.49 | 3215.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 1.22 | 10'8/M/min | Homo sapiens |
| T1/2 | 0.01183 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 7.586 | nM | 8.12 | Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... | 31580666 |
| D(2) dopamine receptor | Kd | = | 8.511 | nM | 8.07 | Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... | 31580666 |
| D(2) dopamine receptor | IC50 | = | 47.09 | nM | 7.33 | Ability to inhibit the specific binding of [3H]- spiroperidol to Dopamine recept... | 2888899 |
| N-acetyltransferase Eis | IC50 | = | 850.0 | nM | 6.07 | Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin ... | 34825186 |
| D(1A) dopamine receptor | IC50 | = | 2800.0 | nM | 5.55 | Inhibitory concentration against rat striatal dopamine (D1) sensitive adenylate ... | 2888899 |
| Opioid receptor | IC50 | = | 3215.0 | nM | 5.49 | Ability to inhibit the specific binding of [3H]- dihydromorphine to opiate recep... | 2888899 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 31580666 | 10.1021/acs.jmedchem.9b00864 | D(2) dopamine receptor | 7 |
| 34825186 | 10.1039/D1MD00239B | Mycobacterium tuberculosis | 4 |
| 2888899 | 10.1021/jm00393a037 | Opioid receptor | 1 |
| 2888899 | 10.1021/jm00393a037 | Mus musculus | 1 |
| 2888899 | 10.1021/jm00393a037 | D(2) dopamine receptor | 1 |
| 2888899 | 10.1021/jm00393a037 | D(1A) dopamine receptor | 1 |
| 2888899 | 10.1021/jm00393a037 | Rattus norvegicus | 1 |
| 34825186 | 10.1039/D1MD00239B | N-acetyltransferase Eis | 1 |
| 34825186 | 10.1039/D1MD00239B | Mycolicibacterium smegmatis | 1 |
| 34825186 | 10.1039/D1MD00239B | Mycobacteroides abscessus | 1 |
| 34825186 | 10.1039/D1MD00239B | Mycobacterium intracellulare | 1 |
| 34825186 | 10.1039/D1MD00239B | Mycobacterium avium | 1 |
| 34825186 | 10.1039/D1MD00239B | Mycobacterium tuberculosis variant bovis | 1 |
Data from ChEMBL 36 via Core Engine