Compound Detail
CHEMBL166369
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Cc1nc(O)c2c(Sc3ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc3)c(C)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL166369 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | LAGJRJPGUGZVEY-MRXNPFEDSA-N |
4
Targets
4
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
455.5
MW (Da)
3.15
ALogP
7
HBA
4
HBD
149.7
PSA (Ų)
0.40
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.0
Ki 1 meas. best 8.88
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| Thymidylate synthase CHEMBL1952 | Ki | 8.88 | 8.88 | 1.3 | 1 |
| CCRF-CEM CHEMBL382 | IC50 | 6.0 | 6.0 | 990.0 | 1 |
| L1210 CHEMBL386 | IC50 | 5.98 | 5.98 | 1050.0 | 1 |
| GC3/MTK- CHEMBL614157 | IC50 | 5.39 | 5.39 | 4100.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| Thymidylate synthase | Ki | = | 1.31 | nM | 8.88 | Compound was tested for TS activity against human Thymidylate synthase by tight ... | 8459400 |
| CCRF-CEM | IC50 | = | 990.0 | nM | 6.0 | Inhibition of human lymphoblastic leukemia (CCRF-CEM) cell growth measured using... | 8459400 |
| L1210 | IC50 | = | 1050.0 | nM | 5.98 | Inhibition of mouse L1210 (murine leukemia) cell growth measured using a modific... | 8459400 |
| GC3/MTK- | IC50 | = | 4100.0 | nM | 5.39 | 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 | L1210 | 2 |
| 8459400 | 10.1021/jm00058a010 | Thymidylate synthase | 1 |
| 8459400 | 10.1021/jm00058a010 | CCRF-CEM | 1 |
| 8459400 | 10.1021/jm00058a010 | GC3/MTK- | 1 |
Data from ChEMBL 36 via Core Engine