Compound Detail
CHEMBL164289
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Basic Information
| ChEMBL ID | CHEMBL164289 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IDCGBCGEKKOBFY-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
299.4
MW (Da)
3.20
ALogP
6
HBA
1
HBD
68.1
PSA (Ų)
0.80
QED
0
Ro5 Violations
3
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 6.58
IC50 3 meas. best 4.68
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 6.58 | 6.385 | 260.0 | 2 |
| Thymidylate synthase CHEMBL6137 | Ki | 5.82 | 5.615 | 1500.0 | 2 |
| L1210 CHEMBL386 | IC50 | 4.68 | 4.68 | 21000.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 4.58 | 4.58 | 26000.0 | 1 |
| GC3/MTK- CHEMBL614157 | IC50 | 4.5 | 4.5 | 32000.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 260.0 | nM | 6.58 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 640.0 | nM | 6.19 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 1500.0 | nM | 5.82 | Inhibition of purified Escherichia coli Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 3900.0 | nM | 5.41 | Inhibition of purified Escherichia coli Thymidylate synthase | 8459400 |
| L1210 | IC50 | = | 21000.0 | nM | 4.68 | Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific... | 8459400 |
| CCRF-CEM | IC50 | = | 26000.0 | nM | 4.58 | Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using... | 8459400 |
| GC3/MTK- | IC50 | = | 32000.0 | nM | 4.5 | Inhibition of cellular growth in human adenocarcinoma cell line (GC3/M TK) defic... | 8459400 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 8459400 | 10.1021/jm00058a010 | Thymidylate synthase | 4 |
| 8459400 | 10.1021/jm00058a010 | L1210 | 2 |
| 8459400 | 10.1021/jm00058a010 | CCRF-CEM | 1 |
| 8459400 | 10.1021/jm00058a010 | GC3/MTK- | 1 |
| 8459400 | 10.1021/jm00058a010 | No relevant target | 1 |
Data from ChEMBL 36 via Core Engine