Compound Detail
CHEMBL160502
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C#CCN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@@H](CCc2nnn[nH]2)C(=O)O)C(=O)O)cc1
Basic Information
| ChEMBL ID | CHEMBL160502 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | DPSPMVODFYBBCW-ZEQRLZLVSA-N |
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
629.6
MW (Da)
0.55
ALogP
10
HBA
6
HBD
236.2
PSA (Ų)
0.10
QED
2
Ro5 Violations
15
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 6 meas. best 8.4
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 8.4 | 8.31 | 4.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.31 | 4.96 | 4900.0 | 3 |
| L1210 (1565) CHEMBL614000 | IC50 | 4.39 | 4.39 | 41000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 4.0 | nM | 8.4 | Compound was evaluated for the inhibition of Thymidylate synthase in experiment ... | - |
| Thymidylate synthase | IC50 | = | 6.0 | nM | 8.22 | Compound was evaluated for the inhibition of Thymidylate synthase in experiment ... | - |
| L1210 | IC50 | = | 4900.0 | nM | 5.31 | Compound was evaluated for the growth inhibition of mouse L1210 cells in experim... | - |
| L1210 | IC50 | = | 6200.0 | nM | 5.21 | Compound was evaluated for the growth inhibition of mouse L1210 cells in experim... | - |
| L1210 (1565) | IC50 | = | 41000.0 | nM | 4.39 | Compound was evaluated for the growth inhibition of mouse L1565 (impaired) cells... | - |
| L1210 | IC50 | = | 44000.0 | nM | 4.36 | Compound was evaluated for the growth inhibition of mouse L1210 (impaired) cells... | - |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| - | 10.1016/0960-894X(96)00078-9 | L1210 | 3 |
| - | 10.1016/0960-894X(96)00078-9 | Thymidylate synthase | 2 |
| - | 10.1016/0960-894X(96)00078-9 | L1210 (1565) | 1 |
Data from ChEMBL 36 via Core Engine