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Compound Detail

CHEMBL226955

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CCc1c(Sc2ccc(Cl)cc2)[nH]c2nc(N)nc(N)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL226955
Phase Preclinical
Structure Type MOL
InChI Key ULSQDLMYDPKJRA-UHFFFAOYSA-N
0
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

319.8
MW (Da)
3.49
ALogP
5
HBA
3
HBD
93.6
PSA (Ų)
0.69
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 C14H14ClN5S
MW 319.82
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.99

Activity Summary

IC50 4 meas.

Literature References

PubMed DOI Target Context # Activities
17552508 10.1021/jm070165j Unchecked 5
17552508 10.1021/jm070165j Dihydrofolate reductase 5
17552508 10.1021/jm070165j Bifunctional dihydrofolate reductase-thymidylate synthase 1

Data from ChEMBL 36 via Core Engine