Compound Detail
CHEMBL306305
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Cc1nc(O)c2cc(CNc3ccc4c(c3)CN([C@@H](CCC(=O)O)C(=O)O)C4=O)ccc2n1
Basic Information
| ChEMBL ID | CHEMBL306305 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | IXBWPXRSIVUSEM-IBGZPJMESA-N |
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names
Molecular Properties
450.4
MW (Da)
2.53
ALogP
7
HBA
4
HBD
152.9
PSA (Ų)
0.41
QED
0
Ro5 Violations
8
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 2 meas. best 5.52
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.52 | 5.52 | 3000.0 | 1 |
| Thymidylate synthase CHEMBL3160 | IC50 | 5.08 | 5.08 | 8270.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 3000.0 | nM | 5.52 | Tested for the concentration to inhibit 50% of L1210 cell growth in culture. | 2066994 |
| Thymidylate synthase | IC50 | = | 8270.0 | nM | 5.08 | In vitro inhibition against L1210 thymidylate synthase (TS) | 2066994 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 2066994 | 10.1021/jm00111a042 | Thymidylate synthase | 1 |
| 2066994 | 10.1021/jm00111a042 | L1210 | 1 |
Data from ChEMBL 36 via Core Engine