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Compound Detail

CHEMBL5082336

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N#Cc1ccc(Cl)cc1S(=O)(=O)Nc1ccc(-c2ncc3c(N)n[nH]c3n2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5082336
Phase Preclinical
Structure Type MOL
InChI Key VYIKAHZTFTUSJO-UHFFFAOYSA-N
5
Targets
8
Activities
1
Assay Types
10
PK Parameters
10
Publications
0
Known Names

Molecular Properties

425.9
MW (Da)
2.93
ALogP
7
HBA
3
HBD
150.4
PSA (Ų)
0.45
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H12ClN7O2S
MW 425.86
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -2.05

Activity Summary

IC50 8 meas. best 8.8

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Serine/threonine-protein kinase Sgk1
CHEMBL2343
 IC50 8.8 8.4567 1.6 3
Serine/threonine-protein kinase Sgk2
CHEMBL5794
 IC50 7.68 7.68 21.0 1
Serine/threonine-protein kinase Sgk3
CHEMBL6186
 IC50 6.68 6.68 211.0 1
Serine/threonine-protein kinase Sgk1
CHEMBL3988610
 IC50 6.53 6.53 294.0 1
Unchecked
CHEMBL612545
 IC50 6.52 6.39 303.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 110000.0 ng.hr.mL-1 Rattus norvegicus
AUC 33000.0 ng.hr.mL-1 Rattus norvegicus
AUC 5200.0 ng.hr.mL-1 Rattus norvegicus
Cmax 24890.81 nM Rattus norvegicus
Cmax 6974.12 nM Rattus norvegicus
Cmax 2089.89 nM Rattus norvegicus
T1/2 2.8 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 4.0 hr Rattus norvegicus
Tmax 2.0 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 = 1.6 nM 8.8 Enzymatic Activity Assay: The compounds were tested for serum and glucocorticoid... -
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 = 9.0 nM 8.05 Inhibition of recombinant human SGK1 expressed in baculovirus expression system ... 34931844
Serine/threonine-protein kinase Sgk2 IC50 = 21.0 nM 7.68 Inhibition of human SGK2 in presence 500 uM presence of ATP 34931844
Serine/threonine-protein kinase Sgk3 IC50 = 211.0 nM 6.68 Inhibition of human SGK3 in presence 500 uM presence of ATP 34931844
Serine/threonine-protein kinase Sgk1 IC50 = 294.0 nM 6.53 Inhibition of mouse SGK1 in presence 500 uM presence of ATP 34931844
Unchecked IC50 = 303.0 nM 6.52 Inhibition of rat SGK1 in presence 500 uM presence of ATP 34931844
Unchecked IC50 = 550.0 nM 6.26 Effect on chondrocyte hypertrophic differentiation mouse ATDC-5 cells assessed a... 34931844

Literature References

PubMed DOI Target Context # Activities
34931844 10.1021/acs.jmedchem.1c01601 ADMET 17
34931844 10.1021/acs.jmedchem.1c01601 Cytochrome P450 3A4 3
34931844 10.1021/acs.jmedchem.1c01601 Serine/threonine-protein kinase Sgk1 3
34931844 10.1021/acs.jmedchem.1c01601 No relevant target 3
34931844 10.1021/acs.jmedchem.1c01601 Unchecked 2
34931844 10.1021/acs.jmedchem.1c01601 Voltage-gated inwardly rectifying potassium channel KCNH2 2
34931844 10.1021/acs.jmedchem.1c01601 Serine/threonine-protein kinase Sgk2 1
34931844 10.1021/acs.jmedchem.1c01601 Serine/threonine-protein kinase Sgk3 1
34931844 10.1021/acs.jmedchem.1c01601 Salmonella typhimurium 1
34931844 10.1021/acs.jmedchem.1c01601 Femur 1

Data from ChEMBL 36 via Core Engine