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Compound Detail

CHEMBL45254

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OCC1C=CC(n2cnc3c(O)ncnc32)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL45254
Phase Preclinical
Structure Type MOL
InChI Key TYQPBHYPIRLWKU-UHFFFAOYSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

234.2
MW (Da)
-0.02
ALogP
7
HBA
2
HBD
93.3
PSA (Ų)
0.71
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 C10H10N4O3
MW 234.22
Aromatic Rings 2
Heavy Atoms 17
NP-Likeness 0.77

Activity Summary

IC50 2 meas. best 4.3
EC50 1 meas. best 5.26

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 EC50 5.26 5.26 5500.0 1
HepG2
CHEMBL395
 IC50 4.3 4.3 50000.0 1
ADMET
CHEMBL612558
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET EC50 = 5500.0 nM 5.26 Antiviral activity against HIV in human peripheral blood mononuclear cells (PBMC... -
HepG2 IC50 = 50000.0 nM 4.3 Concentration required to inhibit 50% of 2.2.15 cell line -
ADMET IC50 = 60000.0 nM 4.22 Concentration required to inhibit 50% of human peripheral blood mononuclear cell... -

Literature References

PubMed DOI Target Context # Activities
- 10.1016/0960-894X(96)00293-4 ADMET 2
- 10.1016/0960-894X(96)00293-4 CCRF-CEM 2
- 10.1016/0960-894X(96)00293-4 HepG2 2

Data from ChEMBL 36 via Core Engine