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Compound Detail

CHEMBL3092467

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COc1ccc(Cl)c(S(=O)(=O)Nc2ccc(-c3cnc4c(C)n[nH]c4n3)cc2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092467
Phase Preclinical
Structure Type MOL
InChI Key LQOIAHRPEWFITJ-UHFFFAOYSA-N
2
Targets
8
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

429.9
MW (Da)
3.79
ALogP
6
HBA
2
HBD
109.9
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16ClN5O3S
MW 429.89
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.83

Activity Summary

IC50 8 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 8.015 2.0 6
Cytochrome P450 3A4
CHEMBL340
 IC50 4.73 4.65 18600.0 2

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 = 34.0 nM 7.47 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 1500.0 nM 5.82 Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20... 24900601
Cytochrome P450 3A4 IC50 = 18600.0 nM 4.73 Inhibition of human CYP3A4 testosterone site in human liver microsomes using mid... 25589934
Cytochrome P450 3A4 IC50 = 26800.0 nM 4.57 Inhibition of human CYP3A4 midazolam site in human liver microsomes using midazo... 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

Data from ChEMBL 36 via Core Engine