Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL192616

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
Nc1nc(NC2CC2)c2ncn([C@H]3C=C[C@@H](COP(=O)(O)O)C3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL192616
Phase Preclinical
Structure Type MOL
InChI Key YQBOXVWMECPEJS-SCZZXKLOSA-N
6
Targets
9
Activities
1
Assay Types
7
PK Parameters
12
Publications
0
Known Names

Molecular Properties

366.3
MW (Da)
1.21
ALogP
8
HBA
4
HBD
148.4
PSA (Ų)
0.44
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H19N6O4P
MW 366.32
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness 0.16

Activity Summary

EC50 9 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.1 7.63 8.0 2
Human immunodeficiency virus 2
CHEMBL380
 EC50 7.05 7.05 90.0 1
Hepatitis B virus
CHEMBL613497
 EC50 6.26 6.26 550.0 1
Moloney murine sarcoma virus
CHEMBL613501
 EC50 5.8 5.8 1600.0 1
Oryctolagus cuniculus
CHEMBL374
 EC50 4.7 4.7 20000.0 2
Human alphaherpesvirus 1
CHEMBL377
 EC50 4.7 4.7 20000.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 146.53 ng.hr.mL-1 Cercopithecidae
AUC - uM.hr Cercopithecidae
CL - mL.min-1.kg-1 Cercopithecidae
Cmax 0.1 hr Cercopithecidae
T1/2 - hr Cercopithecidae
T1/2 - hr Cercopithecidae
Tmax 1.3 hr Cercopithecidae

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 8.0 nM 8.1 Effective concentration against human immunodeficiency virus type 1 in PBL cells 15887959
Human immunodeficiency virus 1 EC50 = 70.0 nM 7.16 Effective concentration against human immunodeficiency virus type 1 in CEM cells 15887959
Human immunodeficiency virus 2 EC50 = 90.0 nM 7.05 Effective concentration against human immunodeficiency virus type 2 (ROD) in CEM... 15887959
Hepatitis B virus EC50 = 550.0 nM 6.26 Effective concentration against hepatitis B virus in Hep G2.2.15 cells 15887959
Moloney murine sarcoma virus EC50 = 1600.0 nM 5.8 Effective concentration against murine moloney sarcoma virus in C3H/3T3 cells 15887959
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Effective concentration against thymidine kinase competent herpes simplex virus ... 15887959
Human alphaherpesvirus 1 EC50 = 20000.0 nM 4.7 Effective concentration against thymidine kinase competent herpes simplex virus ... 15887959
Oryctolagus cuniculus EC50 = 20000.0 nM 4.7 Effective concentration against thymidine kinase deficient herpes simplex virus ... 15887959
Oryctolagus cuniculus EC50 = 20000.0 nM 4.7 Effective concentration against thymidine kinase deficient herpes simplex virus ... 15887959

Literature References

PubMed DOI Target Context # Activities
15887959 10.1021/jm0491400 ADMET 7
15887959 10.1021/jm0491400 CCRF-CEM 6
15887959 10.1021/jm0491400 Human immunodeficiency virus 1 3
21755941 10.1021/jm200650j Adenosine deaminase-like protein 3
15887959 10.1021/jm0491400 Human alphaherpesvirus 1 2
15887959 10.1021/jm0491400 Oryctolagus cuniculus 2
15887959 10.1021/jm0491400 Human immunodeficiency virus 2 2
15887959 10.1021/jm0491400 HepG2 1
15887959 10.1021/jm0491400 HEL 1
15887959 10.1021/jm0491400 Moloney murine sarcoma virus 1
15887959 10.1021/jm0491400 C3H/3T3 1
15887959 10.1021/jm0491400 Hepatitis B virus 1

Data from ChEMBL 36 via Core Engine