Compound Detail
CHEMBL324739
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Cc1nc(O)c2c(ccc3ccc(S(=O)(=O)Nc4ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc4)cc32)n1
Basic Information
| ChEMBL ID | CHEMBL324739 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | SVDMCNNCRPTKSP-FQEVSTJZSA-N |
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names
Molecular Properties
538.5
MW (Da)
2.65
ALogP
8
HBA
5
HBD
195.9
PSA (Ų)
0.20
QED
1
Ro5 Violations
9
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 8.31
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| MOLT-4 CHEMBL614177 | Ki | 8.31 | 6.81 | 4.9 | 2 |
| Thymidylate synthase CHEMBL1952 | Ki | 8.26 | 8.26 | 5.5 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| MOLT-4 | Ki | = | 4.9 | nM | 8.31 | Inhibition of MTX uptake in MOLT-4 human T-cell leukemia cells | 8145235 |
| Thymidylate synthase | Ki | = | 5.5 | nM | 8.26 | The compound was tested for inhibitory activity against thymidylate synthase (pu... | 8145235 |
| Thymidylate synthase | Ki | = | 5.5 | nM | 8.26 | Inhibition of purified human thymidylate synthase isolated from an Escherichia c... | 8230138 |
| MOLT-4 | Ki | = | 4900.0 | nM | 5.31 | Inhibition constant against the transport of [3H]- methotrexate (MTX) by MOLT-4 ... | 8230138 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8145235 | 10.1021/jm00032a019 | Folylpolyglutamate synthase, mitochondrial | 2 |
| 8230138 | 10.1021/jm00074a030 | MOLT-4 | 2 |
| 8230138 | 10.1021/jm00074a030 | ADMET | 2 |
| 8145235 | 10.1021/jm00032a019 | Thymidylate synthase | 1 |
| 8145235 | 10.1021/jm00032a019 | SW480 | 1 |
| 8145235 | 10.1021/jm00032a019 | MCF7 | 1 |
| 8145235 | 10.1021/jm00032a019 | MOLT-4 | 1 |
| 8145235 | 10.1021/jm00032a019 | Unchecked | 1 |
| 8230138 | 10.1021/jm00074a030 | Thymidylate synthase | 1 |
| 8230138 | 10.1021/jm00074a030 | MCF7 | 1 |
| 8230138 | 10.1021/jm00074a030 | SW480 | 1 |
| 8230138 | 10.1021/jm00074a030 | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine