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Compound Detail

CHEMBL4161327

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CCOc1cc2ncc(-c3cc(N)nc(F)c3)n2cc1S(=O)(=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4161327
Phase Preclinical
Structure Type MOL
InChI Key HPUKBGYQQFKRJY-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
18
PK Parameters
6
Publications
0
Known Names

Molecular Properties

378.4
MW (Da)
2.70
ALogP
7
HBA
1
HBD
99.6
PSA (Ų)
0.69
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 C17H19FN4O3S
MW 378.43
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.15

Activity Summary

IC50 4 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.52 8.02 3.0 2
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL4296021
 IC50 7.92 7.92 12.0 1
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL3822350
 IC50 7.17 7.17 67.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1277.96 ng.hr.mL-1 Mus musculus
AUC 3008.9 ng.hr.mL-1 Mus musculus
AUC 6637.66 ng.hr.mL-1 Rattus norvegicus
AUC 34543.09 ng.hr.mL-1 Rattus norvegicus
AUC 1076.25 ng.hr.mL-1 Canis lupus familiaris
AUC 5824.04 ng.hr.mL-1 Canis lupus familiaris
CL 26.0 mL.min-1.kg-1 Mus musculus
CL 12.6 mL.min-1.kg-1 Rattus norvegicus
CL 7.8 mL.min-1.kg-1 Canis lupus familiaris
Cmax 3886.0 nM Mus musculus
Cmax 14218.0 nM Rattus norvegicus
Cmax 2343.0 nM Canis lupus familiaris
F 47.1 % Mus musculus
F 130.1 % Rattus norvegicus
F 135.3 % Canis lupus familiaris
T1/2 1.0 hr Mus musculus
T1/2 3.2 hr Rattus norvegicus
T1/2 5.0 hr Canis lupus familiaris

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 3.0 nM 8.52 Inhibition of full length RIPK2 (unknown origin) pretreated for 30 mins followed... 29057049
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 12.0 nM 7.92 Inhibition of RIPK2 in C57BL/6 mouse BMDM assessed as reduction in MDP/LPS-stimu... 29057049
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 30.0 nM 7.52 Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated... 29057049
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 67.0 nM 7.17 Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated T... 29057049

Literature References

PubMed DOI Target Context # Activities
29057049 10.1021/acsmedchemlett.7b00258 Rattus norvegicus 14
29057049 10.1021/acsmedchemlett.7b00258 Mus musculus 7
29057049 10.1021/acsmedchemlett.7b00258 Canis familiaris 7
29057049 10.1021/acsmedchemlett.7b00258 Receptor-interacting serine/threonine-protein kinase 2 5
29057049 10.1021/acsmedchemlett.7b00258 ADMET 3
29057049 10.1021/acsmedchemlett.7b00258 Ribosomal protein S6 kinase 1

Data from ChEMBL 36 via Core Engine