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Compound Detail

CHEMBL277264

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Nc1nc(O)c2ncn([C@@H]3C[C@H](CO)[C@@H](O)C3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL277264
Phase Preclinical
Structure Type MOL
InChI Key ZEKJSNVOQKQOFO-QYNIQEEDSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

265.3
MW (Da)
-0.58
ALogP
8
HBA
4
HBD
130.3
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 C11H15N5O3
MW 265.27
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness 0.48

Activity Summary

EC50 2 meas. best 7.3
IC50 1 meas. best 4.02

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
HepG2
CHEMBL395
 EC50 7.3 7.3 50.0 2
HEp-2
CHEMBL614735
 IC50 4.02 4.02 95000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
HepG2 EC50 = 50.0 nM 7.3 Tested for the effective concentration required to inhibit HBV in HepG2.2.15 hum... -
HepG2 EC50 = 50.0 nM 7.3 Antitumor activity against human HepG2 cells assessed as reduction in cell growt... 36858050
HEp-2 IC50 = 95000.0 nM 4.02 Cytotoxicity to human epidermoid carcinoma cells (HEP-2) 8145223

Literature References

PubMed DOI Target Context # Activities
3031295 10.1021/jm00387a032 Oryctolagus cuniculus 8
- 10.1016/S0960-894X(01)80719-8 Vero 3
6092635 10.1021/jm00377a007 Human alphaherpesvirus 1 2
6092635 10.1021/jm00377a007 Human alphaherpesvirus 2 2
6092635 10.1021/jm00377a007 ADMET 1
6092635 10.1021/jm00377a007 L1210 1
6092635 10.1021/jm00377a007 Mus musculus 1
1848298 10.1021/jm00107a006 Human alphaherpesvirus 1 1
1848298 10.1021/jm00107a006 Human alphaherpesvirus 2 1
1848298 10.1021/jm00107a006 Vero 1
- 10.1016/S0960-894X(96)00594-X HepG2 1
8145223 10.1021/jm00032a006 HEp-2 1
36858050 10.1021/acs.jmedchem.2c01406 HepG2 1

Data from ChEMBL 36 via Core Engine