Compound Detail
CHEMBL3245817
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CCOC(=O)CC[C@H](NC(=O)c1ccc(N(C)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)OCC
Basic Information
| ChEMBL ID | CHEMBL3245817 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | MZRRIAJJDAPQRO-KRWDZBQOSA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
510.6
MW (Da)
1.23
ALogP
12
HBA
3
HBD
188.5
PSA (Ų)
0.31
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 7.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL6065 | IC50 | 7.52 | 7.52 | 30.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 30.0 | nM | 7.52 | Inhibition of Mycobacterium tuberculosis H37Rv DHFR expressed in Escherichia col... | 29274493 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 565818 | 10.1021/jm00202a013 | CCRF-CEM | 1 |
| 29274493 | 10.1016/j.ejmech.2017.12.017 | Dihydrofolate reductase | 1 |
| 29274493 | 10.1016/j.ejmech.2017.12.017 | Mycobacterium tuberculosis | 1 |
Data from ChEMBL 36 via Core Engine