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

CHEMBL388908

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
CN1C[C@@H](F)C[C@H]1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388908
Phase Preclinical
Structure Type MOL
InChI Key MBSMKNIEBKYDJI-STQMWFEESA-N
1
Targets
2
Activities
1
Assay Types
12
PK Parameters
9
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
1.27
ALogP
6
HBA
2
HBD
87.5
PSA (Ų)
0.84
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 C18H20F2N4O3
MW 378.38
Aromatic Rings 2
Heavy Atoms 27
NP-Likeness -0.85

Activity Summary

IC50 2 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.7 7.67 20.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 1702.71 ng.hr.mL-1 Rattus norvegicus
AUC 8740.58 ng.hr.mL-1 Canis lupus familiaris
AUC 1702.71 ng.hr.mL-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 21.0 mL.min-1.kg-1 Rattus norvegicus
CL 4.4 mL.min-1.kg-1 Canis lupus familiaris
F 94.0 % Rattus norvegicus
F 94.0 % Rattus norvegicus
F 116.0 % Canis lupus familiaris
T1/2 1.7 hr Rattus norvegicus
T1/2 1.7 hr Rattus norvegicus
T1/2 3.7 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase IC50 = 20.0 nM 7.7 Inhibition of HIV integrase activity by HIV strand transfer assay 17824681
Human immunodeficiency virus type 1 integrase IC50 = 23.0 nM 7.64 Inhibition of HIV 1 recombinant integrase 20674351

Literature References

PubMed DOI Target Context # Activities
17824681 10.1021/jm0704705 Rattus norvegicus 4
20674351 10.1016/j.bmcl.2010.07.042 Canis familiaris 4
20674351 10.1016/j.bmcl.2010.07.042 Rattus norvegicus 4
17824681 10.1021/jm0704705 Human immunodeficiency virus 1 2
17824681 10.1021/jm0704705 Plasma 2
20674351 10.1016/j.bmcl.2010.07.042 Human immunodeficiency virus 1 2
17824681 10.1021/jm0704705 Human immunodeficiency virus type 1 integrase 1
20674351 10.1016/j.bmcl.2010.07.042 Plasma 1
20674351 10.1016/j.bmcl.2010.07.042 Human immunodeficiency virus type 1 integrase 1

Data from ChEMBL 36 via Core Engine