Compound Detail
CHEMBL371860
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CCc1[nH]c2nc(N)nc(O)c2c1Sc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL371860 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | TXULAHBZZCHUNL-LBPRGKRZSA-N |
6
Targets
7
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names
Molecular Properties
459.5
MW (Da)
2.01
ALogP
8
HBA
6
HBD
191.5
PSA (Ų)
0.28
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
EC50 4 meas. best 5.57
IC50 3 meas. best 7.05
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | IC50 | 7.05 | 7.05 | 90.0 | 1 |
| Dihydrofolate reductase CHEMBL202 | IC50 | 6.38 | 6.38 | 420.0 | 1 |
| Thymidylate synthase CHEMBL6137 | IC50 | 6.27 | 6.27 | 540.0 | 1 |
| CCRF-CEM CHEMBL382 | EC50 | 5.57 | 5.555 | 2700.0 | 2 |
| R1-CCRF-CEM CHEMBL614384 | EC50 | 5.15 | 5.15 | 7050.0 | 1 |
| R2-CCRF-CEM CHEMBL613523 | EC50 | 4.9 | 4.9 | 12500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 90.0 | nM | 7.05 | Inhibition of recombinant human TS | 16451071 |
| Dihydrofolate reductase | IC50 | = | 420.0 | nM | 6.38 | Inhibition of recombinant human DHFR | 16451071 |
| Thymidylate synthase | IC50 | = | 540.0 | nM | 6.27 | Inhibition of TS from Escherichia coli | 16451071 |
| CCRF-CEM | EC50 | = | 2700.0 | nM | 5.57 | Inhibition of growth in CCRF-CEM cells | 16451071 |
| CCRF-CEM | EC50 | = | 2900.0 | nM | 5.54 | Inhibition of growth in MTX-resistant CCRF-CEM cell line, R30dm cells | 16451071 |
| R1-CCRF-CEM | EC50 | = | 7050.0 | nM | 5.15 | Inhibition of growth in MTX-resistant CCRF-CEM cell line, R1 cells | 16451071 |
| R2-CCRF-CEM | EC50 | = | 12500.0 | nM | 4.9 | Inhibition of growth in MTX-resistant CCRF-CEM cell line, R2 cells | 16451071 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 16451071 | 10.1021/jm058276a | CCRF-CEM | 10 |
| 16451071 | 10.1021/jm058276a | Thymidylate synthase | 2 |
| 16451071 | 10.1021/jm058276a | Dihydrofolate reductase | 1 |
| 16451071 | 10.1021/jm058276a | Unchecked | 1 |
| 16451071 | 10.1021/jm058276a | R1-CCRF-CEM | 1 |
| 16451071 | 10.1021/jm058276a | R2-CCRF-CEM | 1 |
| 16451071 | 10.1021/jm058276a | Folylpolyglutamate synthase, mitochondrial | 1 |
Data from ChEMBL 36 via Core Engine