Compound Detail
CHEMBL100543
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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)c(Cl)c4C(=O)O)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL100543 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | RZKWOZSGBBQADD-UHFFFAOYSA-N |
1
Targets
1
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 1 meas. best 7.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| SCC-25 CHEMBL614901 | IC50 | 7.75 | 7.75 | 18.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| SCC-25 | IC50 | = | 18.0 | nM | 7.75 | In vitro antitumor activity against SCC25 human head and neck squamous carcinoma... | 9022795 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9022795 | 10.1021/jm9606453 | Dihydrofolate reductase | 1 |
| 9022795 | 10.1021/jm9606453 | A549 | 1 |
| 9022795 | 10.1021/jm9606453 | SCC-25 | 1 |
Data from ChEMBL 36 via Core Engine