Compound Detail
CHEMBL1744234
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CNC1=Nc2ccc(N(C)Cc3ccc(S(=O)(=O)N4CCOCC4)cc3)c3cccc1c23.O=C(O)/C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1744234 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | OCPPSWZDJXMCEH-BTJKTKAUSA-N |
| Parent Compound | CHEMBL161486 |
| Active Moiety | CHEMBL161486 |
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.11
ALogP
6
HBA
1
HBD
74.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 1 meas. best 5.75
Target Activity Profile
| Target | Type | Best pChEMBL | Mean pChEMBL | Best (nM) | # Data |
|---|---|---|---|---|---|
| L1210 CHEMBL386 | IC50 | 5.75 | 5.75 | 1800.0 | 1 |
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 1800.0 | nM | 5.75 | Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... | 1542093 |
Literature References
| PubMed | DOI | Target Context | # Activities |
|---|---|---|---|
| 1542093 | 10.1021/jm00082a006 | Thymidylate synthase | 4 |
| 1542093 | 10.1021/jm00082a006 | L1210 | 1 |
| 1542093 | 10.1021/jm00082a006 | CCRF-CEM | 1 |
| 1542093 | 10.1021/jm00082a006 | GC3/MTK- | 1 |
Data from ChEMBL 36 via Core Engine