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Compound Detail

CHEMBL386515

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CN(C)C(C)(C)c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL386515
Phase Preclinical
Structure Type MOL
InChI Key IQEPRBDBRZZHBI-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
27
PK Parameters
20
Publications
0
Known Names

Molecular Properties

348.4
MW (Da)
1.75
ALogP
6
HBA
3
HBD
98.6
PSA (Ų)
0.76
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H21FN4O3
MW 348.38
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -1.13

Activity Summary

IC50 3 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.3 7.3 50.0 2
Unchecked
CHEMBL612545
 IC50 7.3 7.3 50.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.8 uM.hr.Kg/mg Rattus norvegicus
AUC 21.5 uM.hr.Kg/mg Canis lupus familiaris
AUC 1.9 uM.hr.Kg/mg Macaca mulatta
AUC 2.4 uM.hr.Kg/mg Rattus norvegicus
AUC 21.5 uM.hr.Kg/mg Canis lupus familiaris
AUC 1.8 uM.hr.Kg/mg Macaca mulatta
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.9 mL.min-1.kg-1 Canis lupus familiaris
CL 15.0 mL.min-1.kg-1 Macaca mulatta
CL 16.0 mL.min-1.kg-1 Rattus norvegicus
CL 1.9 mL.min-1.kg-1 Canis lupus familiaris
CL 15.0 mL.min-1.kg-1 Macaca mulatta
F 28.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 61.0 % Macaca mulatta
F 28.0 % Rattus norvegicus
F 100.0 % Canis lupus familiaris
F 61.0 % Macaca mulatta
Fu 0.17 - Rattus norvegicus
Fu 0.1 - Canis lupus familiaris
Fu 0.11 - Homo sapiens
T1/2 2.0 hr Rattus norvegicus
T1/2 4.8 hr Canis lupus familiaris
T1/2 6.0 hr Macaca mulatta
T1/2 2.1 hr Rattus norvegicus
T1/2 4.8 hr Canis lupus familiaris
T1/2 1.9 hr Macaca mulatta

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 Inhibition of HIV integrase by strand transfer assay 17154493
Unchecked IC50 = 50.0 nM 7.3 Inhibition of HIV1 integrase strand transfer activity 17428043
Human immunodeficiency virus type 1 integrase IC50 = 50.0 nM 7.3 Inhibition of HIV1 recombinant integrase strand transfer activity 18763751

Literature References

PubMed DOI Target Context # Activities
17428043 10.1021/jm070027u Unchecked 5
17154493 10.1021/jm060854f Rattus norvegicus 4
17154493 10.1021/jm060854f Canis familiaris 4
17154493 10.1021/jm060854f Rhesus monkey 4
17428043 10.1021/jm070027u Rhesus monkey 4
17428043 10.1021/jm070027u Canis familiaris 4
17428043 10.1021/jm070027u Rattus norvegicus 4
17428043 10.1021/jm070027u Plasma 3
17154493 10.1021/jm060854f Human immunodeficiency virus 2
18763751 10.1021/jm800245z Human immunodeficiency virus 1 2
17428043 10.1021/jm070027u Human immunodeficiency virus 1 2
17154493 10.1021/jm060854f DNA polymerase subunit gamma-1 1
17154493 10.1021/jm060854f DNA polymerase beta 1
17154493 10.1021/jm060854f DNA polymerase alpha catalytic subunit 1
17154493 10.1021/jm060854f Human immunodeficiency virus type 1 reverse transcriptase 1
17154493 10.1021/jm060854f RNA-directed RNA polymerase 1
17154493 10.1021/jm060854f Plasma 1
17428043 10.1021/jm070027u ADMET 1
17428043 10.1021/jm070027u Cytochrome P450 1A2 1
17428043 10.1021/jm070027u Cytochrome P450 2C19 1

Data from ChEMBL 36 via Core Engine