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Compound Detail

CHEMBL1161225

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

Basic Information

ChEMBL ID CHEMBL1161225
Phase Preclinical
Structure Type MOL
InChI Key PQKOSAZYYLHUND-RRKCRQDMSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

449.1
MW (Da)
-0.59
ALogP
9
HBA
5
HBD
163.4
PSA (Ų)
0.22
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H13IN3O8P
MW 449.09
Aromatic Rings 1
Heavy Atoms 22
NP-Likeness 0.87

Activity Summary

Ki 2 meas. best 5.24

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidylate synthase
CHEMBL3160
 Ki 5.24 5.185 5700.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidylate synthase Ki = 5700.0 nM 5.24 Time-independent inhibition of thymidylate synthase from FdUrd-resistant L1210 c... 11101356
Thymidylate synthase Ki = 7460.0 nM 5.13 Time-independent inhibition of thymidylate synthase from parenteral L1210 cells 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