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Compound Detail

CHEMBL405761

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O=c1[nH]c(Nc2cccc(C(F)(F)F)c2)nc2[nH]cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL405761
Phase Preclinical
Structure Type MOL
InChI Key IOWPKEYIXBBDOQ-UHFFFAOYSA-N
4
Targets
7
Activities
1
Assay Types
3
PK Parameters
6
Publications
0
Known Names

Molecular Properties

295.2
MW (Da)
2.41
ALogP
4
HBA
3
HBD
86.5
PSA (Ų)
0.68
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 C12H8F3N5O
MW 295.22
Aromatic Rings 3
Heavy Atoms 21
NP-Likeness -1.27

Activity Summary

IC50 7 meas. best 7.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Thymidine kinase
CHEMBL1820
 IC50 7.0 6.91 100.0 2
Thymidine kinase
CHEMBL3415
 IC50 7.0 7.0 100.0 2
Thymidine kinase
CHEMBL1795127
 IC50 6.82 6.82 150.0 2
Thymidine kinase
CHEMBL1075062
 IC50 5.46 5.46 3500.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.4167 hr Mus musculus
T1/2 2.333 hr Mus musculus
Vd 3.0 L.kg-1 Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Thymidine kinase IC50 = 100.0 nM 7.0 Inhibitory activity against HSV-2 thymidine kinase isolated from HeLa cells 1323680
Thymidine kinase IC50 = 100.0 nM 7.0 Inhibition of HSV-2 thymidine kinase, 2 uM [3H]thymidine and ATP as phosphate do... 7837239
Thymidine kinase IC50 = 100.0 nM 7.0 Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... 2153203
Thymidine kinase IC50 = 151.36 nM 6.82 Inhibitory activity against HSV-1 thymidine kinase isolated from HeLa cells 1323680
Thymidine kinase IC50 = 150.0 nM 6.82 Inhibition of HSV-1 thymidine kinase, 1 uM [3H]thymidine and ATP as phosphate do... 7837239
Thymidine kinase IC50 = 150.0 nM 6.82 Inhibition of TdR phosphorylation using thymidine kinase assay for herpes simple... 2153203
Thymidine kinase IC50 = 3500.0 nM 5.46 Inhibition of Herpes B virus recombinant thymidine kinase-mediated [3H]TdR phosp... 17438061

Literature References

PubMed DOI Target Context # Activities
7837239 10.1021/jm00001a010 Mus musculus 5
1323680 10.1021/jm00094a007 Thymidine kinase 2
7837239 10.1021/jm00001a010 Thymidine kinase 2
2153203 10.1021/jm00163a033 Thymidine kinase 2
7752206 10.1021/jm00010a027 DNA helicase/primase complex protein 1
17438061 10.1128/aac.01284-06 Thymidine kinase 1

Data from ChEMBL 36 via Core Engine