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Compound Detail

CHEMBL4293287

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COc1cc2nccc(Nc3n[nH]c(C)c3C)c2cc1S(=O)(=O)C(C)(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4293287
Phase Preclinical
Structure Type MOL
InChI Key LHPFRDAGGDMRMZ-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
12
PK Parameters
13
Publications
0
Known Names

Molecular Properties

388.5
MW (Da)
3.90
ALogP
6
HBA
2
HBD
97.0
PSA (Ų)
0.70
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 C19H24N4O3S
MW 388.49
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.10

Activity Summary

IC50 5 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL5014
 IC50 8.89 8.425 1.3 2
Receptor-interacting serine/threonine-protein kinase 2
CHEMBL3822350
 IC50 7.89 7.89 13.0 1
Rattus norvegicus
CHEMBL376
 IC50 7.72 7.72 19.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.84 4.84 14500.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2400.0 ng.hr.mL-1 Rattus norvegicus
AUC 1900.0 ng.hr.mL-1 Canis lupus familiaris
CL 12.0 mL.min-1.kg-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Canis lupus familiaris
Cmax 1904.81 nM Rattus norvegicus
Cmax 849.44 nM Canis lupus familiaris
F 85.0 % Rattus norvegicus
F 96.0 % Canis lupus familiaris
Fu 0.055 - Rattus norvegicus
Fu 0.163 - Canis lupus familiaris
T1/2 3.1 hr Rattus norvegicus
T1/2 2.5 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 = 1.3 nM 8.89 Inhibition of full length His/flag-tagged RIPK2 (unknown origin) expressed in ba... 30344914
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 11.0 nM 7.96 Inhibition of RIPK2 in human whole blood assessed as reduction in MDP-stimulated... 30344914
Receptor-interacting serine/threonine-protein kinase 2 IC50 = 13.0 nM 7.89 Inhibition of RIPK2 in rat whole blood assessed as reduction in MDP-stimulated T... 30344914
Rattus norvegicus IC50 = 19.0 nM 7.72 In vivo inhibition of MDP-induced Crl:CD(SD) rat peritonitis model assessed as r... 30344914
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 14500.0 nM 4.84 Inhibition of human ERG expressed in CHO cells by Qpatch clamp assay 30344914

Literature References

PubMed DOI Target Context # Activities
30344914 10.1021/acsmedchemlett.8b00344 ADMET 20
30344914 10.1021/acsmedchemlett.8b00344 Rattus norvegicus 8
30344914 10.1021/acsmedchemlett.8b00344 Canis familiaris 6
30344914 10.1021/acsmedchemlett.8b00344 Receptor-interacting serine/threonine-protein kinase 2 3
30344914 10.1021/acsmedchemlett.8b00344 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30344914 10.1021/acsmedchemlett.8b00344 Unchecked 1
30344914 10.1021/acsmedchemlett.8b00344 Tyrosine-protein kinase ABL2 1
30344914 10.1021/acsmedchemlett.8b00344 Mitogen-activated protein kinase kinase kinase 20 1
30344914 10.1021/acsmedchemlett.8b00344 Protein-tyrosine kinase 6 1
30344914 10.1021/acsmedchemlett.8b00344 Tyrosine-protein kinase FRK 1
30344914 10.1021/acsmedchemlett.8b00344 Proto-oncogene tyrosine-protein kinase Src 1
30344914 10.1021/acsmedchemlett.8b00344 Ephrin type-B receptor 4 1
30344914 10.1021/acsmedchemlett.8b00344 Tyrosine-protein kinase TXK 1

Data from ChEMBL 36 via Core Engine