Compound Detail
CHEMBL1744235
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Cc1ccc2c3c(ccc(N(C)Cc4ccc(S(=O)(=O)N5CCOCC5)cc4)c13)N=C2N.O=C(O)/C=C\C(=O)O
Basic Information
| ChEMBL ID | CHEMBL1744235 |
| Phase | Preclinical |
| Structure Type | MOL |
| InChI Key | GUYUBZLIIYAUTQ-BTJKTKAUSA-N |
| Parent Compound | CHEMBL161484 |
| Active Moiety | CHEMBL161484 |
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names
Molecular Properties
450.6
MW (Da)
3.16
ALogP
6
HBA
1
HBD
88.2
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds
Drug Information
| Molecule Type | Small molecule |
| Availability | Unknown |
| Chirality | Unknown |
Activity Summary
IC50 3 meas. best 6.66
Target Activity Profile
Activity Data Samples
Top measurements by pChEMBL value
| Target | Type | Rel. | Value | Units | pChEMBL | Assay | PubMed |
|---|---|---|---|---|---|---|---|
| L1210 | IC50 | = | 220.0 | nM | 6.66 | Inhibition of cellular growth by the MTT colorimetric assay in L1210, murine leu... | 1542093 |
| CCRF-CEM | IC50 | = | 220.0 | nM | 6.66 | Inhibition of cellular growth by the MTT colorimetric assay in CCRF-CEM, human l... | 1542093 |
| GC3/MTK- | IC50 | = | 440.0 | nM | 6.36 | Inhibition of cellular growth by the MTT colorimetric assay in GC3/M TK-, a huma... | 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 |
| 1542093 | 10.1021/jm00082a006 | Unchecked | 1 |
| 6124638 | 10.1021/jm00348a019 | Canis familiaris | 1 |
| 6124638 | 10.1021/jm00348a019 | Rattus norvegicus | 1 |
| 6124638 | 10.1021/jm00348a019 | Sus scrofa | 1 |
Data from ChEMBL 36 via Core Engine