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Compound Detail

CHEMBL42572

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OCC1CC(F)C(n2cnc3c(O)ncnc32)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL42572
Phase Preclinical
Structure Type MOL
InChI Key SLWSQPYUSBXANQ-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
30
PK Parameters
12
Publications
0
Known Names

Molecular Properties

254.2
MW (Da)
0.15
ALogP
7
HBA
2
HBD
93.3
PSA (Ų)
0.79
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 C10H11FN4O3
MW 254.22
Aromatic Rings 2
Heavy Atoms 18
NP-Likeness 0.52

Activity Summary

IC50 1 meas. best 5.2

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
ADMET
CHEMBL612558
 IC50 5.2 5.2 6300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 154.0 uM L Mus musculus
AUC 134.0 uM L Mus musculus
AUC 47.9 uM L Mus musculus
AUC 132.0 uM L Mus musculus
AUC 48.0 uM L Mus musculus
AUC 36.2 - Mus musculus
AUC 5.6 - Mus musculus
AUC 26.5 - Mus musculus
AUC 4.8 - Mus musculus
AUC 6.7 - Mus musculus
AUC - - Mus musculus
AUC 10.1 - Mus musculus
AUC - - Mus musculus
AUC 38.0 - Mus musculus
AUC 6.3 - Mus musculus
AUC 26.9 - Mus musculus
AUC 5.3 - Mus musculus
AUC 9.2 - Mus musculus
AUC - - Mus musculus
AUC 11.2 - Mus musculus
AUC - - Mus musculus
T1/2 4.28 hr Mus musculus
T1/2 1.73 hr Mus musculus
T1/2 0.93 hr Mus musculus
T1/2 0.39 hr Mus musculus
T1/2 0.64 hr Mus musculus
T1/2 0.41 - Mus musculus
T1/2 0.47 - Mus musculus
T1/2 0.68 - Mus musculus
T1/2 0.96 - Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
ADMET IC50 = 6300.0 nM 5.2 Anti-HIV activity by using phytohemagglutininin-stimulated peripheral blood mono... 8648601

Literature References

PubMed DOI Target Context # Activities
8917656 10.1021/jm960140c Mus musculus 23
2106581 10.1021/jm00165a015 H9 18
8145233 10.1021/jm00032a017 Mus musculus 13
8917656 10.1021/jm960140c ADMET 8
7707321 10.1021/jm00007a015 PBMC 6
2106581 10.1021/jm00165a015 Human immunodeficiency virus 1 1
7520081 10.1021/jm00042a005 Human immunodeficiency virus type 1 reverse transcriptase 1
7707321 10.1021/jm00007a015 No relevant target 1
8917656 10.1021/jm960140c Rattus norvegicus 1
2033591 10.1021/jm00109a018 No relevant target 1
8648601 10.1021/jm9509197 ADMET 1
8648601 10.1021/jm9509197 No relevant target 1

Data from ChEMBL 36 via Core Engine