Compound Detail
CHEMBL27821
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Nc1nc(N)c2nc(CNc3ccc(C(=O)NC(CCCNC(=O)c4ccc(Cl)c(Cl)c4)C(=O)O)cc3)cnc2n1
Basic Information
| ChEMBL ID | CHEMBL27821 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WLWWMAXVPLTADE-UHFFFAOYSA-N |
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
598.5
MW (Da)
2.90
ALogP
10
HBA
6
HBD
211.1
PSA (Ų)
0.14
QED
2
Ro5 Violations
11
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 7.5
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 7.5 | 7.5 | 32.0 | 1 |
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.35 | 7.35 | 45.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 32.0 | nM | 7.5 | Inhibitory concentration against growth of L1210 cell line | 3385730 |
| Dihydrofolate reductase | IC50 | = | 45.0 | nM | 7.35 | Inhibition of dihydrofolate reductase (DHFR) from murine leukemia cells | 3385730 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 3385730 | 10.1021/jm00402a013 | Dihydrofolate reductase | 1 |
| 3385730 | 10.1021/jm00402a013 | Unchecked | 1 |
| 3385730 | 10.1021/jm00402a013 | L1210 | 1 |
| 3385730 | 10.1021/jm00402a013 | L1210 ( R81) | 1 |
Data from ChEMBL 36 via Core Engine