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Compound Detail

CHEMBL3092462

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Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)c(F)c3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092462
Phase Preclinical
Structure Type MOL
InChI Key UUXHNNPPTMJKAO-UHFFFAOYSA-N
1
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

436.8
MW (Da)
3.33
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C17H11ClF2N6O2S
MW 436.83
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

IC50 6 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Sgk1
CHEMBL2343
 IC50 8.7 7.9633 2.0 6

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Sgk1 IC50 = 2.0 nM 8.7 Inhibition of recombinant human SGK-1 expressed in baculovirus expression system... 24900601
Serine/threonine-protein kinase Sgk1 IC50 = 2.0 nM 8.7 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 2.0 nM 8.7 Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid... -
Serine/threonine-protein kinase Sgk1 IC50 = 2.0 nM 8.7 Enzymatic Activity Assay: The enzyme reaction was carried out in a buffer contai... -
Serine/threonine-protein kinase Sgk1 IC50 = 50.0 nM 7.3 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 2100.0 nM 5.68 Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20... 24900601

Literature References

PubMed DOI Target Context # Activities
24900601 10.1021/ml400389a Serine/threonine-protein kinase Sgk1 2
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk1 2

Data from ChEMBL 36 via Core Engine