Compound Detail
CHEMBL2367683
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COC1=C(Br)C[C@]2(OC=C1Br)ON=C(C(=O)NCCOc1c(Br)cc(CCN)cc1Br)[C@@H]2O
Basic Information
| ChEMBL ID | CHEMBL2367683 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | HXZJJMWWLXYLEN-ICSRJNTNSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
719.0
MW (Da)
3.56
ALogP
8
HBA
3
HBD
124.6
PSA (Ų)
0.35
QED
1
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 4.7
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Mycothiol S-conjugate amidase CHEMBL3703 | IC50 | 4.7 | 4.7 | 20000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Mycothiol S-conjugate amidase | IC50 | = | 20000.0 | nM | 4.7 | 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