Compound Detail
CHEMBL344115
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Basic Information
| ChEMBL ID | CHEMBL344115 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DDRCHUGHUHZNKZ-UHFFFAOYSA-N |
4
Targets
6
Activities
3
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
189.3
MW (Da)
1.87
ALogP
2
HBA
1
HBD
29.1
PSA (Ų)
0.72
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.11
Kd 1 meas. best 4.38
Ki 1 meas. best 5.48
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dopamine receptor CHEMBL2093868 | IC50 | 7.11 | 7.11 | 78.0 | 1 |
| Serotonin 2 (5-HT2) receptor CHEMBL2093870 | Ki | 5.48 | 5.48 | 3320.0 | 1 |
| Unchecked CHEMBL612545 | Kd | 4.38 | 4.38 | 41800.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 3.59 | 3.5033 | 259500.0 | 3 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dopamine receptor | IC50 | = | 78.0 | nM | 7.11 | Ability to inhibit the binding of [3H]spiroperidol in rat striatal tissue | 2861286 |
| Serotonin 2 (5-HT2) receptor | Ki | = | 3320.0 | nM | 5.48 | Binding affinity against 5-hydroxytryptamine 2 receptor in rat using [3H]ketanse... | 1479590 |
| Unchecked | Kd | = | 41800.0 | nM | 4.38 | Inhibition of Mycobacterium tuberculosis N-terminal His-tagged BioA assessed as ... | 26068403 |
| Mycobacterium tuberculosis | IC50 | = | 259500.0 | nM | 3.59 | Antimycobacterial activity against Mycobacterium tuberculosis BioA-UE strain ass... | 26068403 |
| Mycobacterium tuberculosis | IC50 | = | 339800.0 | nM | 3.47 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... | 26068403 |
| Mycobacterium tuberculosis | IC50 | = | 356600.0 | nM | 3.45 | Antimycobacterial activity against Mycobacterium tuberculosis H37Rv assessed as ... | 26068403 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 26068403 | 10.1021/acs.jmedchem.5b00092 | Mycobacterium tuberculosis | 3 |
| 1479590 | 10.1021/jm00104a017 | Serotonin 2 (5-HT2) receptor | 2 |
| 26068403 | 10.1021/acs.jmedchem.5b00092 | Unchecked | 2 |
| 2861286 | 10.1021/jm00383a012 | Mus musculus | 1 |
| 2861286 | 10.1021/jm00383a012 | Dopamine receptor | 1 |
| 1479590 | 10.1021/jm00104a017 | 5-hydroxytryptamine receptor 2C | 1 |
Data from ChEMBL 36 via Core Engine