Compound Detail
CHEMBL147830
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Basic Information
| ChEMBL ID | CHEMBL147830 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | ISTLEDHRAMPSGK-UHFFFAOYSA-N |
3
Targets
6
Activities
3
Assay Types
2
PK Parameters
13
Publications
0
Known Names
Molecular Properties
359.9
MW (Da)
5.32
ALogP
2
HBA
0
HBD
20.3
PSA (Ų)
0.65
QED
1
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.76
IC50 1 meas. best 5.96
Kd 1 meas. best 8.72
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Ki | 8.76 | 8.76 | 1.7 | 1 |
| D(2) dopamine receptor CHEMBL217 | Kd | 8.72 | 8.72 | 1.9 | 1 |
| Unchecked CHEMBL612545 | Ki | 7.81 | 7.58 | 15.5 | 3 |
| N-acetyltransferase Eis CHEMBL3879870 | IC50 | 5.96 | 5.96 | 1100.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 4.31 | 10'8/M/min | Homo sapiens |
| T1/2 | 0.01433 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Ki | = | 1.738 | nM | 8.76 | Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... | 31580666 |
| D(2) dopamine receptor | Kd | = | 1.905 | nM | 8.72 | Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... | 31580666 |
| Unchecked | Ki | = | 15.49 | nM | 7.81 | Binding affinity towards dopamine receptor D2 was determined | 15808487 |
| Unchecked | Ki | = | 25.7 | nM | 7.59 | Binding affinity towards dopamine receptor D4 was determined | 15808487 |
| Unchecked | Ki | = | 45.71 | nM | 7.34 | Binding affinity towards dopamine receptor D3 was determined | 15808487 |
| N-acetyltransferase Eis | IC50 | = | 1100.0 | nM | 5.96 | Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin ... | 34825186 |
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 |
| 15808487 | 10.1016/j.bmcl.2005.02.012 | Unchecked | 3 |
| 14736232 | 10.1021/jm0301033 | D(2) dopamine receptor | 1 |
| 14736232 | 10.1021/jm0301033 | D(3) dopamine receptor | 1 |
| 14736232 | 10.1021/jm0301033 | D(4) dopamine receptor | 1 |
| 14736232 | 10.1021/jm0301033 | Dopamine receptors; D2 & D4 | 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