Compound Detail
CHEMBL6632
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Basic Information
| ChEMBL ID | CHEMBL6632 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | VFBHWSHDVLQQPY-UHFFFAOYSA-N |
3
Targets
5
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names
Molecular Properties
469.5
MW (Da)
4.06
ALogP
6
HBA
2
HBD
91.2
PSA (Ų)
0.40
QED
0
Ro5 Violations
7
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 5 meas. best 6.94
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL3160 | IC50 | 6.94 | 6.94 | 114.0 | 1 |
| L1210 (1565) CHEMBL614000 | IC50 | 6.28 | 6.18 | 520.0 | 2 |
| L1210 CHEMBL386 | IC50 | 6.21 | 5.14 | 620.0 | 2 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | IC50 | = | 114.0 | nM | 6.94 | Ability to inhibit Thymidylate synthase purified from mouse L1210 leukemia cells... | 7699716 |
| L1210 (1565) | IC50 | = | 520.0 | nM | 6.28 | Concentration to inhibit cell growth was measured on L1210:1565 cell line | 7699716 |
| L1210 | IC50 | = | 620.0 | nM | 6.21 | Inhibition of L1210 cell growth | 7699716 |
| L1210 (1565) | IC50 | = | 840.0 | nM | 6.08 | Relative resistance was measured in L1210:1565 cell line | 7699716 |
| L1210 | IC50 | = | 85000.0 | nM | 4.07 | The IC50 was measured on L1210 cell lines incubated with compounds at concentrat... | 7699716 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 7699716 | 10.1021/jm00006a019 | L1210 | 2 |
| 7699716 | 10.1021/jm00006a019 | L1210 (1565) | 2 |
| 7699716 | 10.1021/jm00006a019 | Thymidylate synthase | 1 |
Data from ChEMBL 36 via Core Engine