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Compound Detail

CHEMBL6560

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C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)NCC(=O)O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL6560
Phase Preclinical
Structure Type MOL
InChI Key YTAQQYIGRJXMKY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

404.4
MW (Da)
2.10
ALogP
6
HBA
3
HBD
115.7
PSA (Ų)
0.52
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20N4O4
MW 404.43
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -1.40

Activity Summary

IC50 1 meas. best 6.28

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 IC50 6.28 6.28 520.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase IC50 = 520.0 nM 6.28 Inhibition of thymidylate synthase purified from mouse L1210 leukemia cells that... 7699716

Literature References

PubMed DOI Target Context # Activities
7699716 10.1021/jm00006a019 Thymidylate synthase 1
7699716 10.1021/jm00006a019 L1210 1

Data from ChEMBL 36 via Core Engine