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Compound Detail

CHEMBL17044

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COc1ccc(OC)c(NCc2coc3nc(N)nc(N)c23)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL17044
Phase Preclinical
Structure Type MOL
InChI Key PKKNZBRQGXNJCE-UHFFFAOYSA-N
0
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

315.3
MW (Da)
2.02
ALogP
8
HBA
3
HBD
121.5
PSA (Ų)
0.65
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C15H17N5O3
MW 315.33
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.78

Activity Summary

IC50 1 meas.

Literature References

PubMed DOI Target Context # Activities
8164259 10.1021/jm00034a015 Dihydrofolate reductase 4
8164259 10.1021/jm00034a015 Bifunctional dihydrofolate reductase-thymidylate synthase 1
8164259 10.1021/jm00034a015 CCRF-CEM 1
8164259 10.1021/jm00034a015 ACHN 1
8164259 10.1021/jm00034a015 SK-5 1

Data from ChEMBL 36 via Core Engine