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Compound Detail

CHEMBL5082788

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O=S(=O)(Nc1ccc(S(=O)(=O)C(F)(F)F)cc1Oc1cc(F)cc(F)c1)c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082788
Phase Preclinical
Structure Type MOL
InChI Key PNBYAUCUBVJZMY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
10
PK Parameters
7
Publications
0
Known Names

Molecular Properties

493.4
MW (Da)
4.85
ALogP
5
HBA
1
HBD
89.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H12F5NO5S2
MW 493.43
Aromatic Rings 3
Heavy Atoms 32
NP-Likeness -1.41

Activity Summary

IC50 1 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.46 7.46 35.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 31300.56 ng.hr.mL-1 Mus musculus
AUC 16249.28 ng.hr.mL-1 Mus musculus
CL 1.01 mL.min-1.kg-1 Mus musculus
Cmax 7644.45 nM Mus musculus
F 64.0 % Mus musculus
MRT 6.73 hr Mus musculus
MRT 5.74 hr Mus musculus
T1/2 5.39 hr Mus musculus
T1/2 4.05 hr Mus musculus
Tmax 2.0 hr Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 35.0 nM 7.46 Inhibition of B0AT1 (unknown origin) by radiolabled uptake assay 34718128

Literature References

PubMed DOI Target Context # Activities
34718128 10.1016/j.bmcl.2021.128421 ADMET 16
34718128 10.1016/j.bmcl.2021.128421 Mus musculus 2
34718128 10.1016/j.bmcl.2021.128421 Unchecked 1
34718128 10.1016/j.bmcl.2021.128421 Cytochrome P450 2C8 1
34718128 10.1016/j.bmcl.2021.128421 Cytochrome P450 2C9 1
34718128 10.1016/j.bmcl.2021.128421 Cytochrome P450 2C19 1
34718128 10.1016/j.bmcl.2021.128421 Cytochrome P450 3A4 1

Data from ChEMBL 36 via Core Engine