Compound Detail
CHEMBL223779
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Cc1cn([C@H]2C[C@H](CNC(=O)N[C@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@@H]3CO)[C@@H](CO)O2)c(=O)[nH]c1=O
Basic Information
| ChEMBL ID | CHEMBL223779 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | JHUAVOCVXHCYHK-RNGXCGTMSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
522.5
MW (Da)
-2.45
ALogP
11
HBA
6
HBD
209.8
PSA (Ų)
0.23
QED
3
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 1 meas. best 4.43
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate kinase CHEMBL2361 | Ki | 4.43 | 4.43 | 37000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate kinase | Ki | = | 37000.0 | nM | 4.43 | Inhibition of Mycobacterium tuberculosis TMPK by coupled spectrophotometric assa... | 15566289 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 15566289 | 10.1021/jm040847w | Thymidylate kinase | 2 |
| 15566289 | 10.1021/jm040847w | Unchecked | 1 |
Data from ChEMBL 36 via Core Engine