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Compound Detail

CHEMBL432798

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(NC(C)=O)c2)n1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL432798
Phase Preclinical
Structure Type MOL
InChI Key CJKGORBZVWDVRY-UHFFFAOYSA-N
3
Targets
8
Activities
1
Assay Types
7
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.4
MW (Da)
3.97
ALogP
5
HBA
1
HBD
59.8
PSA (Ų)
0.72
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 C18H17FN4OS
MW 356.43
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.54

Activity Summary

IC50 8 meas. best 7.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
MAP kinase p38
CHEMBL2094115
 IC50 7.12 5.85 75.0 5
Mitogen-activated protein kinase 14
CHEMBL260
 IC50 6.73 6.515 188.0 2
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.54 4.54 28600.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 4928.0 ng.hr.mL-1 Rattus norvegicus
AUC 4929.43 ng.hr.mL-1 Rattus norvegicus
Cmax 2070.53 nM Rattus norvegicus
Cmax 2070.0 nM Rattus norvegicus
Fu 0.037 - Homo sapiens
T1/2 3.0 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
MAP kinase p38 IC50 = 75.0 nM 7.12 Inhibitory activity against induction of IL-1-beta release in PBMCs 12852754
Mitogen-activated protein kinase 14 IC50 = 188.0 nM 6.73 Inhibition of p38 alpha MAPK in human whole blood assessed as phosphorylation of... 21449619
MAP kinase p38 IC50 = 500.0 nM 6.3 Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10... 12852754
Mitogen-activated protein kinase 14 IC50 = 500.0 nM 6.3 Inhibition of p38alpha (unknown origin) 36490325
MAP kinase p38 IC50 = 1100.0 nM 5.96 Inhibitory activity against TNF-alpha release in PBM cells 12852754
MAP kinase p38 IC50 = 10800.0 nM 4.97 Inhibition of p38-related IL1-beta release by whole blood cells at 10 e-4 to 10 ... 12852754
MAP kinase p38 IC50 = 12500.0 nM 4.9 Inhibition of p38-related TNF-alpha release by whole blood cells at 10 e-4 to 10... 12852754
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 28600.0 nM 4.54 Inhibition of human ERG expressed in HEK293 cells by patch clamp method 28613871

Literature References

PubMed DOI Target Context # Activities
28613871 10.1021/acs.jmedchem.6b01647 Rattus norvegicus 14
12852754 10.1021/jm030766k MAP kinase p38 5
21449619 10.1021/jm101623p Mitogen-activated protein kinase 14 3
28613871 10.1021/acs.jmedchem.6b01647 Mitogen-activated protein kinase 14 3
28613871 10.1021/acs.jmedchem.6b01647 Mus musculus 2
28613871 10.1021/acs.jmedchem.6b01647 Voltage-gated inwardly rectifying potassium channel KCNH2 2
28613871 10.1021/acs.jmedchem.6b01647 Mitogen-activated protein kinase 11 1
36490325 10.1021/acs.jmedchem.2c00799 Mitogen-activated protein kinase 14 1
28613871 10.1021/acs.jmedchem.6b01647 Cytochrome P450 2D6 1
28613871 10.1021/acs.jmedchem.6b01647 Cytochrome P450 3A4 1
28613871 10.1021/acs.jmedchem.6b01647 Cytochrome P450 2C19 1
28613871 10.1021/acs.jmedchem.6b01647 Cytochrome P450 2C9 1
28613871 10.1021/acs.jmedchem.6b01647 Cytochrome P450 1A2 1
28613871 10.1021/acs.jmedchem.6b01647 Plasma 1
28613871 10.1021/acs.jmedchem.6b01647 Unchecked 1
28613871 10.1021/acs.jmedchem.6b01647 Mitogen-activated protein kinase 10 1
12852754 10.1021/jm030766k Cytochrome P450 3A4 1
12852754 10.1021/jm030766k Cytochrome P450 2D6 1
12852754 10.1021/jm030766k Cytochrome P450 2C19 1
12852754 10.1021/jm030766k Cytochrome P450 2C9 1

Data from ChEMBL 36 via Core Engine