Compound Detail
CHEMBL307820
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CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(C(=O)NC(C(=O)O)C(O)CC(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL307820 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | BBXRHFBLWJWOCL-UHFFFAOYSA-N |
3
Targets
4
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
470.4
MW (Da)
-0.76
ALogP
11
HBA
6
HBD
230.8
PSA (Ų)
0.23
QED
2
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 8.28
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.28 | 8.28 | 5.3 | 1 |
| Manca CHEMBL614320 | IC50 | 7.32 | 7.32 | 48.0 | 1 |
| H35R0.3 CHEMBL614160 | IC50 | 7.07 | 6.16 | 85.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Dihydrofolate reductase | IC50 | = | 5.3 | nM | 8.28 | Compound was tested for its inhibitory activity on Recombinant Human Dihydrofola... | 1992121 |
| Manca | IC50 | = | 48.0 | nM | 7.32 | Compound was tested for its inhibitory activity manca tumor cell growth | 1992121 |
| H35R0.3 | IC50 | = | 85.0 | nM | 7.07 | Compound was tested for its inhibitory activity in tumor cell growth in H35 hepa... | 1992121 |
| H35R0.3 | IC50 | = | 5600.0 | nM | 5.25 | Compound was tested for its inhibitory activity in tumor cell growth in H35R cel... | 1992121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992121 | 10.1021/jm00105a035 | H35R0.3 | 3 |
| 1992121 | 10.1021/jm00105a035 | Dihydrofolate reductase | 1 |
| 1992121 | 10.1021/jm00105a035 | Unchecked | 1 |
| 1992121 | 10.1021/jm00105a035 | CCRF-CEM | 1 |
| 1992121 | 10.1021/jm00105a035 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 1992121 | 10.1021/jm00105a035 | Manca | 1 |
Data from ChEMBL 36 via Core Engine