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Compound Detail

CHEMBL183737

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[N-]=[N+]=NCC1=C(F)[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL183737
Phase Preclinical
Structure Type MOL
InChI Key SUJGZFFQZWEGKY-HLTSFMKQSA-N
2
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

306.3
MW (Da)
0.22
ALogP
8
HBA
3
HBD
158.8
PSA (Ų)
0.42
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 C11H11FN8O2
MW 306.26
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.42

Activity Summary

IC50 2 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Col2
CHEMBL614462
 IC50 4.45 4.45 35900.0 1
A549
CHEMBL392
 IC50 4.28 4.28 53000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Col2 IC50 = 35900.0 nM 4.45 Concentration required for 50% inhibition of Col2 cell line (human colon carcino... 15482939
A549 IC50 = 53000.0 nM 4.28 Concentration required for 50% inhibition of A549 cell line (human lung carcinom... 15482939

Literature References

PubMed DOI Target Context # Activities
15482939 10.1016/j.bmcl.2004.08.047 Adenosylhomocysteinase 1
15482939 10.1016/j.bmcl.2004.08.047 Col2 1
15482939 10.1016/j.bmcl.2004.08.047 A549 1

Data from ChEMBL 36 via Core Engine