Compound Detail
CHEMBL81695
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Basic Information
| ChEMBL ID | CHEMBL81695 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DYZMKMLDLFFSEO-QNGOZBTKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
414.9
MW (Da)
4.11
ALogP
6
HBA
3
HBD
81.9
PSA (Ų)
0.20
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycothiol S-conjugate amidase CHEMBL3703 | IC50 | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycothiol S-conjugate amidase | IC50 | = | 37000.0 | nM | 4.43 | Inhibition of Mycothiol -S-conjugate amidase (MCA) from mycobacterium tuberculos... | 12161164 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 12161164 | 10.1016/s0960-894x(02)00385-2 | Mycothiol S-conjugate amidase | 1 |
Data from ChEMBL 36 via Core Engine