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Compound Detail

CHEMBL4100597

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O=S(=O)(Nc1ccnc2ccc(Br)cc12)C(F)(F)F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4100597
Phase Preclinical
Structure Type MOL
InChI Key PUYTVVBHDZMWJU-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
12
PK Parameters
2
Publications
0
Known Names

Molecular Properties

355.1
MW (Da)
3.26
ALogP
3
HBA
1
HBD
59.1
PSA (Ų)
0.90
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6BrF3N2O2S
MW 355.13
Aromatic Rings 2
Heavy Atoms 19
NP-Likeness -1.20

Activity Summary

IC50 1 meas. best 7.08

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Solute carrier family 22 member 12
CHEMBL6120
 IC50 7.08 7.08 83.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 181000.0 ng.hr.mL-1 Rattus norvegicus
AUC 64000.0 ng.hr.mL-1 Rattus norvegicus
CL 0.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 29566.64 nM Rattus norvegicus
Cmax 21682.2 nM Rattus norvegicus
F 28.0 % Rattus norvegicus
MRT 28.7 hr Rattus norvegicus
MRT 19.0 hr Rattus norvegicus
T1/2 19.8 hr Rattus norvegicus
T1/2 14.0 hr Rattus norvegicus
Tmax 0.9 hr Rattus norvegicus
Tmax 5.3 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Solute carrier family 22 member 12 IC50 = 83.0 nM 7.08 Inhibition of human URAT1 expressed in HEK293T cells assessed as reduction in [1... 28351592

Literature References

PubMed DOI Target Context # Activities
28351592 10.1016/j.bmcl.2017.03.041 Rattus norvegicus 13
28351592 10.1016/j.bmcl.2017.03.041 Solute carrier family 22 member 12 1

Data from ChEMBL 36 via Core Engine