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Compound Detail

CHEMBL1161224

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O=c1nc(NO)c(CO)cn1[C@H]1C[C@H](O)[C@@H](COP(=O)(O)O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1161224
Phase Preclinical
Structure Type MOL
InChI Key DJERGEPPASPBDG-XLPZGREQSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

353.2
MW (Da)
-1.71
ALogP
10
HBA
6
HBD
183.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H16N3O9P
MW 353.22
Aromatic Rings 1
Heavy Atoms 23
NP-Likeness 1.10

Activity Summary

Ki 2 meas. best 5.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 Ki 5.72 5.69 1910.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 1910.0 nM 5.72 Time-independent inhibition of thymidylate synthase from parenteral L1210 cells 11101356
Thymidylate synthase Ki = 2180.0 nM 5.66 Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 c... 11101356

Literature References

PubMed DOI Target Context # Activities
11101356 10.1021/jm000975u Thymidylate synthase 10
11101356 10.1021/jm000975u Unchecked 2

Data from ChEMBL 36 via Core Engine