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

CHEMBL407451

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
CN1CCCCC1c1nc(O)c(O)c(C(=O)NCc2ccc(F)cc2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL407451
Phase Preclinical
Structure Type MOL
InChI Key KPXYCCGYCRCUCJ-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
20
PK Parameters
20
Publications
0
Known Names

Molecular Properties

360.4
MW (Da)
2.11
ALogP
6
HBA
3
HBD
98.6
PSA (Ų)
0.77
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H21FN4O3
MW 360.39
Aromatic Rings 2
Heavy Atoms 26
NP-Likeness -0.98

Activity Summary

IC50 4 meas. best 6.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.7 6.6733 200.0 3
Unchecked
CHEMBL612545
 IC50 6.7 6.7 200.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 0.13 uM.hr.Kg/mg Rattus norvegicus
AUC 20.0 uM.hr.Kg/mg Canis lupus familiaris
AUC 0.4 ml/min.kg Rattus norvegicus
CL 44.0 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
CL 75.0 mL.min-1.kg-1 Rattus norvegicus
CL 2.0 mL.min-1.kg-1 Canis lupus familiaris
CL 75.0 mL.min-1.kg-1 Rattus norvegicus
CL 75.0 mL.min-1.kg-1 Rattus norvegicus
F 27.0 % Rattus norvegicus
F 90.0 % Canis lupus familiaris
F 27.0 % Rattus norvegicus
F 90.0 % Canis lupus familiaris
F 27.0 % Rattus norvegicus
Fu 0.05 - Homo sapiens
T1/2 0.45 hr Rattus norvegicus
T1/2 6.0 hr Canis lupus familiaris
T1/2 0.43 hr Rattus norvegicus
T1/2 6.0 hr Canis lupus familiaris
t1/2 0.4 ml/min.kg Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 200.0 nM 6.7 Inhibition of HIV integrase by strand transfer assay 17154493
Unchecked IC50 = 200.0 nM 6.7 Inhibition of HIV1 integrase strand transfer activity 17428043
Human immunodeficiency virus type 1 integrase IC50 = 220.0 nM 6.66 Inhibition of HIV integrase activity by HIV strand transfer assay 17824681
Human immunodeficiency virus type 1 integrase IC50 = 220.0 nM 6.66 Inhibition of recombinant HIV-1 integrase strand transfer activity 19616948

Literature References

PubMed DOI Target Context # Activities
17154493 10.1021/jm060854f Rattus norvegicus 4
17154493 10.1021/jm060854f Canis familiaris 4
19616948 10.1016/j.bmcl.2009.06.091 Rattus norvegicus 3
19616948 10.1016/j.bmcl.2009.06.091 No relevant target 3
17428043 10.1021/jm070027u Rattus norvegicus 3
17428043 10.1021/jm070027u Canis familiaris 3
17154493 10.1021/jm060854f Human immunodeficiency virus 2
17824681 10.1021/jm0704705 Rattus norvegicus 2
17824681 10.1021/jm0704705 Plasma 2
17824681 10.1021/jm0704705 Human immunodeficiency virus 1 2
17428043 10.1021/jm070027u Human immunodeficiency virus 1 2
17428043 10.1021/jm070027u Plasma 1
17824681 10.1021/jm0704705 Human immunodeficiency virus type 1 integrase 1
17428043 10.1021/jm070027u No relevant target 1
17428043 10.1021/jm070027u Unchecked 1
19616948 10.1016/j.bmcl.2009.06.091 Human immunodeficiency virus type 1 integrase 1
19616948 10.1016/j.bmcl.2009.06.091 Human immunodeficiency virus 1 1
17154493 10.1021/jm060854f Plasma 1
19616948 10.1016/j.bmcl.2009.06.091 Plasma 1
19616948 10.1016/j.bmcl.2009.06.091 ADMET 1

Data from ChEMBL 36 via Core Engine