Compound Detail
CHEMBL9728
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Basic Information
| ChEMBL ID | CHEMBL9728 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | WMRFGDPYELNHRJ-UHFFFAOYSA-N |
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.03
ALogP
5
HBA
2
HBD
81.8
PSA (Ų)
0.60
QED
0
Ro5 Violations
6
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 4 meas. best 5.39
Ki 1 meas. best 5.8
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 5.8 | 5.8 | 1600.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.22 | 5.22 | 6000.0 | 2 |
| GC3/MTK- CHEMBL614157 | IC50 | 4.8 | 4.8 | 16000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1600.0 | nM | 5.8 | Compound was evaluated for the inhibitory constant of human thymidylate synthase | 8164249 |
| CCRF-CEM | IC50 | = | 4100.0 | nM | 5.39 | Compound was evaluated for inhibition of cellular growth by the MTT colorimetric... | 1542093 |
| L1210 | IC50 | = | 6000.0 | nM | 5.22 | Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... | 1542093 |
| L1210 | IC50 | = | 6000.0 | nM | 5.22 | Compound was evaluated for the inhibitory activity of L1210 cells | 8164249 |
| GC3/MTK- | IC50 | = | 16000.0 | nM | 4.8 | Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... | 1542093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1542093 | 10.1021/jm00082a006 | Thymidylate synthase | 4 |
| 1542093 | 10.1021/jm00082a006 | L1210 | 1 |
| 1542093 | 10.1021/jm00082a006 | CCRF-CEM | 1 |
| 1542093 | 10.1021/jm00082a006 | GC3/MTK- | 1 |
| 1542093 | 10.1021/jm00082a006 | Unchecked | 1 |
| 8164249 | 10.1021/jm00034a001 | Thymidylate synthase | 1 |
| 8164249 | 10.1021/jm00034a001 | L1210 | 1 |
| 8164249 | 10.1021/jm00034a001 | Human immunodeficiency virus type 1 protease | 1 |
Data from ChEMBL 36 via Core Engine