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Compound Detail

CHEMBL3092468

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Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cc(Cl)ccc4F)cc3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092468
Phase Preclinical
Structure Type MOL
InChI Key DDKHTWASHUKHLD-UHFFFAOYSA-N
4
Targets
10
Activities
1
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

418.8
MW (Da)
3.20
ALogP
6
HBA
3
HBD
126.7
PSA (Ų)
0.47
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 C17H12ClFN6O2S
MW 418.84
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.94

Activity Summary

IC50 10 meas. best 9.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Sgk1
CHEMBL2343
 IC50 9.0 7.9586 1.0 7
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 IC50 6.89 6.89 128.0 1
Serine/threonine-protein kinase Sgk3
CHEMBL6186
 IC50 5.51 5.51 3100.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.54 4.54 28600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Sgk1 IC50 = 1.0 nM 9.0 Inhibition of recombinant human SGK-1 expressed in baculovirus expression system... 24900601
Serine/threonine-protein kinase Sgk1 IC50 = 1.0 nM 9.0 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 1.0 nM 9.0 Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid... -
Serine/threonine-protein kinase Sgk1 IC50 = 1.0 nM 9.0 Enzymatic Activity Assay: The enzyme reaction was carried out in a buffer contai... -
Serine/threonine-protein kinase Sgk1 IC50 = 41.0 nM 7.39 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk2 IC50 = 128.0 nM 6.89 Inhibition of human SGK2 in presence of 500 uM ATP 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 690.0 nM 6.16 Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20... 24900601
Serine/threonine-protein kinase Sgk1 IC50 = 690.0 nM 6.16 Inhibition of SGK1 in human U2OS cells assessed as phosphorylation of GSK3beta 25589934
Serine/threonine-protein kinase Sgk3 IC50 = 3100.0 nM 5.51 Inhibition of human SGK3 in presence of 500 uM ATP 25589934
Cytochrome P450 3A4 IC50 = 28600.0 nM 4.54 Inhibition of human CYP3A4 testosterone site in human liver microsomes using mid... 25589934

Literature References

PubMed DOI Target Context # Activities
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk1 3
25589934 10.1021/ml5003376 ADMET 3
24900601 10.1021/ml400389a Serine/threonine-protein kinase Sgk1 2
25589934 10.1021/ml5003376 No relevant target 2
25589934 10.1021/ml5003376 Cytochrome P450 3A4 2
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk2 1
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk3 1
25589934 10.1021/ml5003376 Hepatocyte 1
25589934 10.1021/ml5003376 AMP-activated protein kinase, AMPK 1

Data from ChEMBL 36 via Core Engine