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Compound Detail

CHEMBL3092460

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Nc1n[nH]c2nc(-c3ccc(NS(=O)(=O)c4cccc(Cl)c4Cl)cc3)cnc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3092460
Phase Preclinical
Structure Type MOL
InChI Key MBNNXCKHRKSGSU-UHFFFAOYSA-N
4
Targets
12
Activities
1
Assay Types
24
PK Parameters
17
Publications
0
Known Names

Molecular Properties

435.3
MW (Da)
3.71
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 C17H12Cl2N6O2S
MW 435.30
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.66

Activity Summary

IC50 12 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Sgk1
CHEMBL2343
 IC50 8.52 7.4467 3.0 9
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 IC50 6.03 6.03 924.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.84 4.84 14500.0 1
Serine/threonine-protein kinase Sgk3
CHEMBL6186
 IC50 4.63 4.63 23300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 23000.0 ng.hr.mL-1 Rattus norvegicus
AUC 11.0 ug.hr/g Rattus norvegicus
AUC 13.0 ug.hr/g Rattus norvegicus
AUC 270000.0 ng.hr.mL-1 Rattus norvegicus
AUC 98.0 ug.hr/g Rattus norvegicus
AUC 170.0 ug.hr/g Rattus norvegicus
Cmax 8913.39 nM Rattus norvegicus
Cmax 0.21 ug/g Rattus norvegicus
Cmax 0.23 ug/g Rattus norvegicus
Cmax 68688.26 nM Rattus norvegicus
Cmax 9.1 ug/g Rattus norvegicus
Cmax 13.4 ug/g Rattus norvegicus
T1/2 3.0 hr Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
T1/2 3.9 hr Rattus norvegicus
T1/2 4.1 hr Rattus norvegicus
T1/2 4.4 hr Rattus norvegicus
T1/2 5.2 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 8.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Serine/threonine-protein kinase Sgk1 IC50 = 3.0 nM 8.52 Inhibition of recombinant human SGK-1 expressed in baculovirus expression system... 24900601
Serine/threonine-protein kinase Sgk1 IC50 = 3.0 nM 8.52 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 3.0 nM 8.52 Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid... -
Serine/threonine-protein kinase Sgk1 IC50 = 3.0 nM 8.52 Enzymatic Activity Assay: The enzyme reaction was carried out in a buffer contai... -
Serine/threonine-protein kinase Sgk1 IC50 = 3.0 nM 8.52 Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... 34931844
Serine/threonine-protein kinase Sgk1 IC50 = 442.0 nM 6.36 Inhibition of human SGK1 using fluo-5(6)-carboxyfluorescein)-RPRAATF-NH2 fluores... 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 442.0 nM 6.36 Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... 34931844
Serine/threonine-protein kinase Sgk2 IC50 = 924.0 nM 6.03 Inhibition of human SGK2 in presence of 500 uM ATP 25589934
Serine/threonine-protein kinase Sgk1 IC50 = 1400.0 nM 5.85 Inhibition of recombinant human SGK1 (S61 to L431, S422D) expressed in human U20... 24900601
Serine/threonine-protein kinase Sgk1 IC50 = 1400.0 nM 5.85 Inhibition of SGK1 in human U2OS cells assessed as phosphorylation of GSK3beta 25589934
Cytochrome P450 3A4 IC50 = 14500.0 nM 4.84 Inhibition of human CYP3A4 testosterone site in human liver microsomes using mid... 25589934
Serine/threonine-protein kinase Sgk3 IC50 = 23300.0 nM 4.63 Inhibition of human SGK3 in presence of 500 uM ATP 25589934

Literature References

PubMed DOI Target Context # Activities
25589934 10.1021/ml5003376 Liver 8
25589934 10.1021/ml5003376 Kidney 8
25589934 10.1021/ml5003376 Plasma 8
- 10.6019/CHEMBL5303304 HEK-293T 6
- 10.6019/CHEMBL5303304 Fibroblast 5
25589934 10.1021/ml5003376 Nucleic Acid 4
25589934 10.1021/ml5003376 ADMET 3
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk1 3
25589934 10.1021/ml5003376 Cytochrome P450 3A4 2
25589934 10.1021/ml5003376 No relevant target 2
34931844 10.1021/acs.jmedchem.1c01601 Serine/threonine-protein kinase Sgk1 2
24900601 10.1021/ml400389a Serine/threonine-protein kinase Sgk1 2
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk3 1
25589934 10.1021/ml5003376 Hepatocyte 1
25589934 10.1021/ml5003376 Serine/threonine-protein kinase Sgk2 1
25589934 10.1021/ml5003376 AMP-activated protein kinase, AMPK 1
- 10.6019/CHEMBL5303304 U2OS 1

Data from ChEMBL 36 via Core Engine