Compound Detail
CHEMBL309160
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Nc1nc(N)c2nc(CNc3c(Cl)cc(C(=O)NC(CCCNC(=O)c4ccccc4C(=O)O)C(=O)O)cc3Cl)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL309160 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WYEXLNALRGCGSR-UHFFFAOYSA-N |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
642.5
MW (Da)
2.59
ALogP
11
HBA
7
HBD
248.4
PSA (Ų)
0.11
QED
3
Ro5 Violations
12
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 8.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SCC-7 CHEMBL614147 | IC50 | 8.8 | 8.8 | 1.6 | 1 |
| SCC-25 CHEMBL614901 | IC50 | 8.6 | 8.6 | 2.5 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 7.99 | 7.99 | 10.2 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SCC-7 | IC50 | = | 1.6 | nM | 8.8 | Tested for inhibitory concentration against SCC-VII murine squamous carcinoma ce... | 8035423 |
| SCC-25 | IC50 | = | 2.5 | nM | 8.6 | Tested for inhibitory concentration against human SCC25 cell line | 8035423 |
| Dihydrofolate reductase | IC50 | = | 10.2 | nM | 7.99 | Tested for inhibitory concentration against human dihydrofolate reductase(DHFR) | 8035423 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8035423 | 10.1021/jm00040a008 | Dihydrofolate reductase | 1 |
| 8035423 | 10.1021/jm00040a008 | SCC-25 | 1 |
| 8035423 | 10.1021/jm00040a008 | SCC-7 | 1 |
Data from ChEMBL 36 via Core Engine