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Compound Detail

CHEMBL22820

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Nc1nc(N)c2c(CSc3ccccc3)coc2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL22820
Phase Preclinical
Structure Type MOL
InChI Key IDRUEHBEYROHLG-UHFFFAOYSA-N
0
Targets
3
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

272.3
MW (Da)
2.68
ALogP
6
HBA
2
HBD
91.0
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C13H12N4OS
MW 272.33
Aromatic Rings 3
Heavy Atoms 19
NP-Likeness -0.84

Activity Summary

IC50 3 meas.

Literature References

PubMed DOI Target Context # Activities
9548816 10.1021/jm970537w Dihydrofolate reductase 2
9548816 10.1021/jm970537w Unchecked 2
20117005 10.1016/j.bmc.2009.12.066 Dihydrofolate reductase 2
9548816 10.1021/jm970537w Bifunctional dihydrofolate reductase-thymidylate synthase 1
20117005 10.1016/j.bmc.2009.12.066 Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine