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Compound Detail

CHEMBL1796214

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Nc1ncn(C/C=C2\OC(=O)C(O)=C2O)c(=O)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1796214
Phase Preclinical
Structure Type MOL
InChI Key MTGUFNNLEWBDGC-RJRFIUFISA-N
3
Targets
3
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

252.2
MW (Da)
-1.01
ALogP
9
HBA
3
HBD
140.6
PSA (Ų)
0.57
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C9H8N4O5
MW 252.19
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 0.21

Activity Summary

IC50 3 meas. best 5.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MCF7
CHEMBL387
 IC50 5.05 5.05 8920.0 1
HepG2
CHEMBL395
 IC50 4.63 4.63 23500.0 1
WI-38
CHEMBL614391
 IC50 4.26 4.26 54270.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MCF7 IC50 = 8920.0 nM 5.05 Cytostatic activity against human MCF7 cells assessed as inhibition of cell prol... 21524828
HepG2 IC50 = 23500.0 nM 4.63 Cytostatic activity against human HepG2 cells assessed as inhibition of cell pro... 21524828
WI-38 IC50 = 54270.0 nM 4.26 Cytotoxicity against human WI38 cells assessed as inhibition of cell proliferati... 21524828

Literature References

PubMed DOI Target Context # Activities
21524828 10.1016/j.ejmech.2011.03.066 WI-38 1
21524828 10.1016/j.ejmech.2011.03.066 MIA PaCa-2 1
21524828 10.1016/j.ejmech.2011.03.066 SW-620 1
21524828 10.1016/j.ejmech.2011.03.066 HepG2 1
21524828 10.1016/j.ejmech.2011.03.066 MCF7 1
21524828 10.1016/j.ejmech.2011.03.066 HeLa 1

Data from ChEMBL 36 via Core Engine