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Compound Detail

CHEMBL564267

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CN1CCN(S(C)(=O)=O)CC1(C)c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL564267
Phase Preclinical
Structure Type MOL
InChI Key ZUEYJJHLMMKJSS-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
5
PK Parameters
6
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
-0.02
ALogP
8
HBA
2
HBD
124.8
PSA (Ų)
0.63
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 C20H26FN5O5S
MW 467.52
Aromatic Rings 2
Heavy Atoms 32
NP-Likeness -0.98

Activity Summary

IC50 3 meas. best 7.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.82 7.74 15.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 2.2 ml/min.kg Rattus norvegicus
CL 33.0 mL.min-1.kg-1 Rattus norvegicus
F 73.0 % Rattus norvegicus
Fu 0.04 - Homo sapiens
t1/2 2.1 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 = 15.0 nM 7.82 Inhibition of recombinant HIV-1 integrase strand transfer activity 19616948
Human immunodeficiency virus type 1 integrase IC50 = 20.0 nM 7.7 Inhibition of recombinant HIV-1 integrase strand transfer activity 19616948
Human immunodeficiency virus type 1 integrase IC50 = 20.0 nM 7.7 Inhibition of recombinant HIV-1 integrase strand transfer activity 19616948

Literature References

PubMed DOI Target Context # Activities
19616948 10.1016/j.bmcl.2009.06.091 Human immunodeficiency virus 1 6
19616948 10.1016/j.bmcl.2009.06.091 Rattus norvegicus 4
19616948 10.1016/j.bmcl.2009.06.091 Human immunodeficiency virus type 1 integrase 3
19616948 10.1016/j.bmcl.2009.06.091 No relevant target 3
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