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Compound Detail

CHEMBL4126659

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CN(C)S(=O)(=O)c1cc(F)ccc1CNC(=O)c1nc2n(c(=O)c1O)CCCC21CCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4126659
Phase Preclinical
Structure Type MOL
InChI Key APRAMCVZFQMZQM-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

478.6
MW (Da)
1.87
ALogP
7
HBA
2
HBD
121.6
PSA (Ų)
0.68
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 C22H27FN4O5S
MW 478.55
Aromatic Rings 2
Heavy Atoms 33
NP-Likeness -1.22

Activity Summary

EC50 2 meas. best 8.52
IC50 1 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 EC50 8.52 8.045 3.0 2
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 8.22 8.22 6.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 integrase EC50 = 3.0 nM 8.52 Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ... 29779976
Human immunodeficiency virus type 1 integrase IC50 = 6.0 nM 8.22 Inhibition of HIV1 integrase strand transfer activity 29779976
Human immunodeficiency virus type 1 integrase EC50 = 27.0 nM 7.57 Inhibition of HIV-1 integrase strand transfer activity assessed as reduction in ... 29779976

Literature References

PubMed DOI Target Context # Activities
29779976 10.1016/j.bmcl.2018.05.027 Human immunodeficiency virus type 1 integrase 3
29779976 10.1016/j.bmcl.2018.05.027 Rattus norvegicus 1
29779976 10.1016/j.bmcl.2018.05.027 No relevant target 1

Data from ChEMBL 36 via Core Engine