Compound Detail
CHEMBL308279
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C=C(CC(NC(=O)c1ccc(C(CC)Cc2cnc3nc(N)nc(N)c3n2)cc1)C(=O)O)C(=O)O
Basic Information
| ChEMBL ID | CHEMBL308279 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WABHENAZLPSQIE-UHFFFAOYSA-N |
4
Targets
8
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names
Molecular Properties
479.5
MW (Da)
1.53
ALogP
9
HBA
5
HBD
207.3
PSA (Ų)
0.26
QED
0
Ro5 Violations
10
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 8 meas. best 8.42
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Manca CHEMBL614320 | IC50 | 8.42 | 8.42 | 3.8 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 8.24 | 8.24 | 5.8 | 1 |
| H35R0.3 CHEMBL614160 | IC50 | 8.2 | 5.93 | 6.3 | 4 |
| CCRF-CEM CHEMBL382 | IC50 | 8.13 | 8.13 | 7.4 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Manca | IC50 | = | 3.8 | nM | 8.42 | Compound was tested for its inhibitory activity manca tumor cell growth | 1992121 |
| Dihydrofolate reductase | IC50 | = | 5.8 | nM | 8.24 | Compound was tested for its inhibitory activity on Recombinant Human Dihydrofola... | 1992121 |
| H35R0.3 | IC50 | = | 6.3 | nM | 8.2 | Compound was tested for its inhibitory activity in tumor cell growth in H35 hepa... | 1992121 |
| CCRF-CEM | IC50 | = | 7.4 | nM | 8.13 | Compound was tested for its inhibitory activity in tumor cell growth in CCRF-CEM... | 1992121 |
| H35R0.3 | IC50 | = | 1500.0 | nM | 5.82 | Compound was tested for inhibition of folinic acid transport in H35 Hepatoma cel... | 1992121 |
| H35R0.3 | IC50 | = | 14000.0 | nM | 4.85 | Compound was tested for its inhibitory activity in tumor cell growth in H35R cel... | 1992121 |
| H35R0.3 | IC50 | = | 14000.0 | nM | 4.85 | Compound was tested for growth inhibition of H35 Hepatoma cells. | 1992121 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1992121 | 10.1021/jm00105a035 | H35R0.3 | 4 |
| 1992121 | 10.1021/jm00105a035 | CCRF-CEM | 2 |
| 1992121 | 10.1021/jm00105a035 | Dihydrofolate reductase | 1 |
| 1992121 | 10.1021/jm00105a035 | Unchecked | 1 |
| 1992121 | 10.1021/jm00105a035 | Folylpolyglutamate synthase, mitochondrial | 1 |
| 1992121 | 10.1021/jm00105a035 | Manca | 1 |
Data from ChEMBL 36 via Core Engine