Compound Detail
CHEMBL30179
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C#CCN(Cc1cc2c(O)nc(C)nc2cc1C)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)N(CC#C)[C@@H](CCC(=O)O)C(=O)O)c(F)c1
Basic Information
| ChEMBL ID | CHEMBL30179 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GVYMVJJKRNNURW-XCZPVHLTSA-N |
3
Targets
5
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
675.7
MW (Da)
2.47
ALogP
9
HBA
5
HBD
210.6
PSA (Ų)
0.14
QED
1
Ro5 Violations
16
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 6.96
Ki 1 meas. best 9.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | Ki | 9.68 | 9.68 | 0.2 | 1 |
| Mus musculus CHEMBL375 | IC50 | 6.96 | 6.1933 | 110.0 | 3 |
| WIL2 CHEMBL612809 | IC50 | 6.66 | 6.66 | 220.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 0.21 | nM | 9.68 | Inhibition of Thymidylate Synthase(TS) from mouse L1210 cells | 9154971 |
| Mus musculus | IC50 | = | 110.0 | nM | 6.96 | Compound was tested for inhibition of L1210 cell growth in mouse. | 9154971 |
| WIL2 | IC50 | = | 220.0 | nM | 6.66 | Compound was tested for inhibition of human W1L2 cell growth. | 9154971 |
| Mus musculus | IC50 | = | 570.0 | nM | 6.24 | Compound was tested for inhibition of L1210:R D1694 cell growth in mouse. | 9154971 |
| Mus musculus | IC50 | = | 4200.0 | nM | 5.38 | Compound was tested for inhibition of L1210:1565 cell growth in mouse. | 9154971 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 9154971 | 10.1021/jm960878u | Mus musculus | 3 |
| 9154971 | 10.1021/jm960878u | Thymidylate synthase | 1 |
| 9154971 | 10.1021/jm960878u | WIL2 | 1 |
Data from ChEMBL 36 via Core Engine