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Compound Detail

CHEMBL243150

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CN1CCN(S(C)(=O)=O)CC1c1nc(C(=O)NCc2ccc(F)cc2)c(O)c(=O)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL243150
Phase Preclinical
Structure Type MOL
InChI Key MWPWGZXQCAMTQA-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
9
PK Parameters
10
Publications
0
Known Names

Molecular Properties

453.5
MW (Da)
-0.20
ALogP
8
HBA
2
HBD
124.8
PSA (Ų)
0.64
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 C19H24FN5O5S
MW 453.50
Aromatic Rings 2
Heavy Atoms 31
NP-Likeness -1.34

Activity Summary

IC50 2 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 7.96 7.74 11.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 272.1 ng.hr.mL-1 Rattus norvegicus
AUC 0.6 ml/min.kg Rattus norvegicus
CL 78.0 mL.min-1.kg-1 Rattus norvegicus
CL 75.0 mL.min-1.kg-1 Rattus norvegicus
F 38.0 % Rattus norvegicus
F 38.0 % Rattus norvegicus
Fu 0.31 - Homo sapiens
T1/2 0.8 hr Rattus norvegicus
t1/2 0.8 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 = 11.0 nM 7.96 Inhibition of HIV integrase activity by HIV strand transfer assay 17824681
Human immunodeficiency virus type 1 integrase IC50 = 30.0 nM 7.52 Inhibition of recombinant HIV-1 integrase strand transfer activity 19616948

Literature References

PubMed DOI Target Context # Activities
17824681 10.1021/jm0704705 Rattus norvegicus 4
19616948 10.1016/j.bmcl.2009.06.091 Rattus norvegicus 4
19616948 10.1016/j.bmcl.2009.06.091 No relevant target 3
17824681 10.1021/jm0704705 Human immunodeficiency virus 1 2
17824681 10.1021/jm0704705 Human immunodeficiency virus type 1 integrase 1
17824681 10.1021/jm0704705 Plasma 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
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