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Compound Detail

CHEMBL3142561

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O=c1[nH]c(=O)n([C@H]2C[C@H](O)[C@@H](CO)O2)cc1OO
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3142561
Phase Preclinical
Structure Type MOL
InChI Key JGUBGRHZDRDAQA-UBKIQSJTSA-N
4
Targets
5
Activities
2
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

260.2
MW (Da)
-1.97
ALogP
8
HBA
4
HBD
134.0
PSA (Ų)
0.37
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 C9H12N2O7
MW 260.20
Aromatic Rings 1
Heavy Atoms 18
NP-Likeness 1.58

Activity Summary

IC50 3 meas. best 4.76
EC50 2 meas. best 4.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Vero
CHEMBL391
 EC50 4.92 4.92 11900.0 1
Vero
CHEMBL391
 IC50 4.76 4.76 17300.0 1
CFU-GM
CHEMBL614779
 IC50 4.59 4.59 25600.0 1
ADMET
CHEMBL612558
 IC50 4.24 4.24 57100.0 1
PBMC
CHEMBL613107
 EC50 4.13 4.13 73200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Vero EC50 = 11900.0 nM 4.92 Antiviral activity against HSV-1 strain F in Vero cells on day 2 8057301
Vero IC50 = 17300.0 nM 4.76 Cytotoxic concentration against Vero cells was determined on day 3 8057301
CFU-GM IC50 = 25600.0 nM 4.59 Compound was tested for inhibitory activity against human myeloid cells (CFU-GM) 8057301
ADMET IC50 = 57100.0 nM 4.24 Compound was tested for inhibitory activity against erythroid (BFU-E) progenitor... 8057301
PBMC EC50 = 73200.0 nM 4.13 Antiviral activity against HIV-1 strain LAI in PBM cells on day 6 8057301

Literature References

PubMed DOI Target Context # Activities
8057301 10.1021/jm00042a011 CFU-GM 5
8057301 10.1021/jm00042a011 ADMET 5
8057301 10.1021/jm00042a011 Mus musculus 5
8057301 10.1021/jm00042a011 Vero 2
8057301 10.1021/jm00042a011 PBMC 2
8057301 10.1021/jm00042a011 CCRF-CEM 1
8057301 10.1021/jm00042a011 9L 1
8057301 10.1021/jm00042a011 U-251 1

Data from ChEMBL 36 via Core Engine