Compound Detail
CHEMBL3581506
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Basic Information
| ChEMBL ID | CHEMBL3581506 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BPSZHKPVINNIBN-UHFFFAOYSA-N |
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
204.2
MW (Da)
1.91
ALogP
3
HBA
1
HBD
56.0
PSA (Ų)
0.81
QED
0
Ro5 Violations
2
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 4.41
Kd 1 meas. best 5.16
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | Kd | 5.16 | 5.16 | 6900.0 | 1 |
| Mycobacterium tuberculosis CHEMBL360 | IC50 | 4.41 | 4.005 | 39200.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | Kd | = | 6900.0 | nM | 5.16 | Inhibition of Mycobacterium tuberculosis N-terminal His-tagged BioA assessed as ... | 26068403 |
| Mycobacterium tuberculosis | IC50 | = | 39200.0 | nM | 4.41 | Antimycobacterial activity against Mycobacterium tuberculosis BioA-UE strain ass... | 26068403 |
| Mycobacterium tuberculosis | IC50 | = | 249300.0 | nM | 3.6 | 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 |
| 26068403 | 10.1021/acs.jmedchem.5b00092 | Unchecked | 2 |
| 28437106 | 10.1021/acs.jmedchem.7b00147 | Ubiquitin-conjugating enzyme E2 T | 1 |
Data from ChEMBL 36 via Core Engine