Compound Detail
CHEMBL171937
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(CCC(=O)NC(CCCCN)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL171937 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BDXNLPSLGZUGCR-UHFFFAOYSA-N |
4
Targets
4
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
582.6
MW (Da)
-0.12
ALogP
12
HBA
7
HBD
265.7
PSA (Ų)
0.12
QED
3
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 7.06
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL4564 | IC50 | 7.06 | 7.06 | 87.0 | 1 |
| H35 CHEMBL614784 | IC50 | 6.4 | 6.4 | 400.0 | 1 |
| L1210 CHEMBL386 | IC50 | 6.12 | 6.12 | 760.0 | 1 |
| H35R0.3 CHEMBL614160 | IC50 | 5.22 | 5.22 | 6000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 87.0 | nM | 7.06 | Inhibitory activity towards dihydrofolate reductase in L1210 murine leukemia cel... | 6737432 |
| H35 | IC50 | = | 400.0 | nM | 6.4 | Growth inhibition of H35 cell lines | 6737432 |
| L1210 | IC50 | = | 760.0 | nM | 6.12 | Growth inhibition of L1210 cell lines | 6737432 |
| H35R0.3 | IC50 | = | 6000.0 | nM | 5.22 | 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