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Compound Detail

CHEMBL3272994

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COCc1cn([C@H]2C[C@H](O)[C@@H](COP(=O)(O)O)O2)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3272994
Phase Preclinical
Structure Type MOL
InChI Key DCWNIFTUDYKKFN-DJLDLDEBSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

352.2
MW (Da)
-1.56
ALogP
8
HBA
4
HBD
160.3
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H17N2O9P
MW 352.24
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 0.76

Activity Summary

Ki 3 meas. best 4.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 4.72 4.5333 19000.0 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 19000.0 nM 4.72 Competitive inhibition of thymidylate synthetase in mouse Ehrlich ascites tumor ... 781246
Unchecked Ki = 32000.0 nM 4.5 Competitive inhibition of calf thymus thymidylate synthetase using 5-[3H]-dUMP a... 781246
Unchecked Ki = 42000.0 nM 4.38 Competitive inhibition of Escherichia coli thymidylate synthetase using 5-[3H]-d... 781246

Literature References

PubMed DOI Target Context # Activities
781246 10.1021/jm00229a009 Unchecked 6

Data from ChEMBL 36 via Core Engine