Compound Detail
CHEMBL1652304
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CCCC[C@H]1c2ccccc2C=NN1C(=O)/C=C/c1cc(Cc2cnc(N)nc2N)cc(OC)c1OC
Basic Information
| ChEMBL ID | CHEMBL1652304 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VMZJLCOUDXEVIH-RGPPVUSESA-N |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names
Molecular Properties
500.6
MW (Da)
4.37
ALogP
8
HBA
2
HBD
128.9
PSA (Ų)
0.42
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 6.77
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL5270 | IC50 | 6.77 | 6.77 | 170.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 170.0 | nM | 6.77 | Inhibition of Bacillus anthracis DHFR | 19364848 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 19364848 | 10.1128/aac.01666-08 | Dihydrofolate reductase | 1 |
Data from ChEMBL 36 via Core Engine