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Compound Detail

CHEMBL4278211

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COc1ccc(S(N)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4278211
Phase Preclinical
Structure Type MOL
InChI Key SWXPUZFQTICUQC-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

416.5
MW (Da)
1.83
ALogP
8
HBA
2
HBD
142.1
PSA (Ų)
0.62
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H20N6O4S
MW 416.46
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.99

Activity Summary

IC50 2 meas. best 8.82

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 5
CHEMBL5285
 IC50 8.82 7.475 1.5 2

Pharmacokinetic Data

Parameter Value Units Species
CL 35.0 mL.min-1.kg-1 Rattus norvegicus
F 1.0 % Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 5 IC50 = 1.5 nM 8.82 Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculov... 29348070
Mitogen-activated protein kinase kinase kinase 5 IC50 = 736.0 nM 6.13 Inhibition of recombinant full length human ASK1 expressed in HEK293/AP1-Luc cel... 29348070

Literature References

PubMed DOI Target Context # Activities
29348070 10.1016/j.ejmech.2017.12.041 Mitogen-activated protein kinase kinase kinase 5 3
29348070 10.1016/j.ejmech.2017.12.041 ADMET 2
29348070 10.1016/j.ejmech.2017.12.041 Rattus norvegicus 2
29348070 10.1016/j.ejmech.2017.12.041 No relevant target 2
29348070 10.1016/j.ejmech.2017.12.041 cAMP-dependent protein kinase catalytic subunit alpha 1
29348070 10.1016/j.ejmech.2017.12.041 MAP kinase-activated protein kinase 2 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase MARK1 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase 26 1
29348070 10.1016/j.ejmech.2017.12.041 Myosin light chain kinase 2, skeletal/cardiac muscle 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase Nek2 1
29348070 10.1016/j.ejmech.2017.12.041 High affinity nerve growth factor receptor 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase pim-2 1
29348070 10.1016/j.ejmech.2017.12.041 Protein kinase C beta type 1
29348070 10.1016/j.ejmech.2017.12.041 Rho-associated protein kinase 1 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase Sgk1 1
29348070 10.1016/j.ejmech.2017.12.041 Proto-oncogene tyrosine-protein kinase Src 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase 3 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase TAO2 1
29348070 10.1016/j.ejmech.2017.12.041 Angiopoietin-1 receptor 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase PAK 4 1

Data from ChEMBL 36 via Core Engine