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Compound Detail

CHEMBL202176

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CCc1[nH]c2nc(N)nc(O)c2c1Sc1cccc(Br)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL202176
Phase Preclinical
Structure Type MOL
InChI Key LBPJPXOZNORXCN-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

365.3
MW (Da)
3.72
ALogP
5
HBA
3
HBD
87.8
PSA (Ų)
0.66
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 C14H13BrN4OS
MW 365.26
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -0.89

Activity Summary

IC50 1 meas. best 5.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL1952
 IC50 5.96 5.96 1100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 1100.0 nM 5.96 Inhibition of recombinant human TS 16451071

Literature References

PubMed DOI Target Context # Activities
16451071 10.1021/jm058276a Thymidylate synthase 2
16451071 10.1021/jm058276a Unchecked 1
16451071 10.1021/jm058276a Dihydrofolate reductase 1

Data from ChEMBL 36 via Core Engine