Compound Detail
CHEMBL423282
Enter ChEMBL ID:
Free Research Context
This compound will appear in recent viewed items on the research home for this browser.
Research home
View demo workspace
Basic Information
| ChEMBL ID | CHEMBL423282 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | KYXGMQCZCITEBX-UHFFFAOYSA-N |
5
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names
Molecular Properties
422.5
MW (Da)
4.94
ALogP
6
HBA
1
HBD
80.2
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
Ki 4 meas. best 7.12
IC50 3 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 7.12 | 7.02 | 76.0 | 2 |
| Thymidylate synthase CHEMBL6137 | Ki | 7.02 | 6.84 | 96.0 | 2 |
| L1210 CHEMBL386 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 5.68 | 5.68 | 2100.0 | 1 |
| GC3/MTK- CHEMBL614157 | IC50 | 5.35 | 5.35 | 4500.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 76.0 | nM | 7.12 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 96.0 | nM | 7.02 | Inhibition of purified Escherichia coli Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 120.0 | nM | 6.92 | Inhibition of human Thymidylate synthase | 8459400 |
| Thymidylate synthase | Ki | = | 220.0 | nM | 6.66 | Inhibition of purified Escherichia coli Thymidylate synthase | 8459400 |
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific... | 8459400 |
| CCRF-CEM | IC50 | = | 2100.0 | nM | 5.68 | Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using... | 8459400 |
| GC3/MTK- | IC50 | = | 4500.0 | nM | 5.35 | 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