Compound Detail
CHEMBL2158215
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CCCCCCCCCCCCC[C@H]1OC(=O)[C@H](COCc2ccccc2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@H](C(C)C)NC(=O)[C@H]1C
Basic Information
| ChEMBL ID | CHEMBL2158215 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KIUPTNDFCMLCNN-NIYCKXTKSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
645.9
MW (Da)
4.96
ALogP
7
HBA
4
HBD
143.1
PSA (Ų)
0.13
QED
1
Ro5 Violations
18
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Unchecked CHEMBL612545 | IC50 | 5.06 | 5.06 | 8800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Unchecked | IC50 | = | 8800.0 | nM | 5.06 | Inhibition of Mycobacterium tuberculosis LMW-PTP | 21988196 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 21988196 | 10.1021/jm200607g | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine