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Compound Detail

CHEMBL391847

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C[C@@H]1CN(C(=O)c2ccccc2)CCN1S(=O)(=O)c1c[nH]c2c(F)ccc(F)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL391847
Phase Preclinical
Structure Type MOL
InChI Key MHLUAQVEUDGLSM-CYBMUJFWSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

419.4
MW (Da)
2.98
ALogP
3
HBA
1
HBD
73.5
PSA (Ų)
0.71
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H19F2N3O3S
MW 419.45
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.48

Activity Summary

IC50 1 meas. best 6.43

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 6.43 6.43 370.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 370.0 nM 6.43 Antiviral activity against HIV1 pseudovirus in U87 cells expressing CD4 and CCR5... 18052117

Literature References

PubMed DOI Target Context # Activities
18052117 10.1021/jm070650e Human immunodeficiency virus 1 1
18052117 10.1021/jm070650e ADMET 1

Data from ChEMBL 36 via Core Engine