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Compound Detail

CHEMBL1796381

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O=C1O/C(=C\Cn2c(=O)[nH]c(=O)[nH]c2=O)C(O)=C1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1796381
Phase Preclinical
Structure Type MOL
InChI Key SEJZCBSFUKUTMN-IWQZZHSRSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

269.2
MW (Da)
-2.01
ALogP
8
HBA
4
HBD
154.5
PSA (Ų)
0.45
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 C9H7N3O7
MW 269.17
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness 0.10

Activity Summary

IC50 1 meas. best 4.45

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
WI-38
CHEMBL614391
 IC50 4.45 4.45 35260.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
WI-38 IC50 = 35260.0 nM 4.45 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