Compound Detail
CHEMBL3143620
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL3143620 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | PQYGFPKXBVCVON-LJWNLINESA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
839.0
MW (Da)
-0.89
ALogP
16
HBA
11
HBD
375.9
PSA (Ų)
0.04
QED
3
Ro5 Violations
27
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.85
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | IC50 | 6.85 | 6.85 | 140.0 | 1 |
| H35 CHEMBL614784 | IC50 | 6.25 | 6.25 | 560.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.54 | 5.54 | 2900.0 | 1 |
| H35R0.3 CHEMBL614160 | IC50 | 4.92 | 4.92 | 12000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 140.0 | nM | 6.85 | Inhibitory activity towards dihydrofolate reductase in L1210 murine leukemia cel... | 6737432 |
| H35 | IC50 | = | 560.0 | nM | 6.25 | Growth inhibition of H35 cell lines | 6737432 |
| L1210 | IC50 | = | 2900.0 | nM | 5.54 | Growth inhibition of L1210 cell lines | 6737432 |
| H35R0.3 | IC50 | = | 12000.0 | nM | 4.92 | Growth inhibition of H35R0.3 cell lines | 6737432 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 6737432 | 10.1021/jm00373a014 | Mus musculus | 9 |
| 6737432 | 10.1021/jm00373a014 | Dihydrofolate reductase | 2 |
| 6737432 | 10.1021/jm00373a014 | L1210 | 2 |
| 6737432 | 10.1021/jm00373a014 | H35 | 2 |
| 6737432 | 10.1021/jm00373a014 | H35R0.3 | 2 |
Data from ChEMBL 36 via Core Engine