Compound Detail
CHEMBL4461948
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Basic Information
| ChEMBL ID | CHEMBL4461948 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | XDFPJEPCZSJPQC-UHFFFAOYSA-N |
2
Targets
4
Activities
3
Assay Types
2
PK Parameters
8
Publications
0
Known Names
Molecular Properties
359.4
MW (Da)
3.91
ALogP
3
HBA
1
HBD
40.5
PSA (Ų)
0.80
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Unknown |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 2 meas. best 8.48
IC50 1 meas. best 6.12
Kd 1 meas. best 8.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| D(2) dopamine receptor CHEMBL217 | Kd | 8.52 | 8.52 | 3.0 | 1 |
| D(2) dopamine receptor CHEMBL217 | Ki | 8.48 | 8.48 | 3.3 | 1 |
| N-acetyltransferase Eis CHEMBL3879870 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| N-acetyltransferase Eis CHEMBL3879870 | Ki | 6.04 | 6.04 | 910.0 | 1 |
Pharmacokinetic Data
| Parameter | Value | Units | Species |
|---|---|---|---|
| Ka | 2.61 | 10'8/M/min | Homo sapiens |
| T1/2 | 0.01533 | hr | Homo sapiens |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| D(2) dopamine receptor | Kd | = | 3.02 | nM | 8.52 | Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... | 31580666 |
| D(2) dopamine receptor | Ki | = | 3.311 | nM | 8.48 | Displacement of PPHT-red from SNAP-tagged human D2LR expressed in CHOK1 cell mem... | 31580666 |
| N-acetyltransferase Eis | IC50 | = | 760.0 | nM | 6.12 | Inhibition of Mycobacterium tuberculosis Eis assessed as Eis-mediated kanamycin ... | 34825186 |
| N-acetyltransferase Eis | Ki | = | 910.0 | nM | 6.04 | Competitive inhibition of Mycobacterium tuberculosis Eis assessed as reduction i... | 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 |
| 34825186 | 10.1039/D1MD00239B | Mycolicibacterium smegmatis | 3 |
| 34825186 | 10.1039/D1MD00239B | N-acetyltransferase Eis | 2 |
| 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