Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL4287097

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
COc1ccc(S(C)(=O)=O)cc1C(=O)Nc1cccc(-c2nncn2C(C)C)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287097
Phase Preclinical
Structure Type MOL
InChI Key QBCRVDFHLRIWBY-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
2
PK Parameters
20
Publications
0
Known Names

Molecular Properties

415.5
MW (Da)
2.59
ALogP
8
HBA
1
HBD
116.1
PSA (Ų)
0.66
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 C19H21N5O4S
MW 415.48
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.97

Activity Summary

IC50 2 meas. best 8.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 5
CHEMBL5285
 IC50 8.3 7.575 5.0 2

Pharmacokinetic Data

Parameter Value Units Species
CL 41.0 mL.min-1.kg-1 Rattus norvegicus
F 8.0 % 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 = 5.0 nM 8.3 Inhibition of recombinant full length human GST-tagged ASK1 expressed in baculov... 29348070
Mitogen-activated protein kinase kinase kinase 5 IC50 = 140.0 nM 6.85 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 4
29348070 10.1016/j.ejmech.2017.12.041 No relevant target 2
29348070 10.1016/j.ejmech.2017.12.041 Rattus norvegicus 2
29348070 10.1016/j.ejmech.2017.12.041 ADMET 2
29348070 10.1016/j.ejmech.2017.12.041 Casein kinase II subunit alpha' 1
29348070 10.1016/j.ejmech.2017.12.041 Tyrosine-protein kinase JAK3 1
29348070 10.1016/j.ejmech.2017.12.041 Interleukin-1 receptor-associated kinase 4 1
29348070 10.1016/j.ejmech.2017.12.041 Insulin receptor 1
29348070 10.1016/j.ejmech.2017.12.041 Glycogen synthase kinase-3 beta 1
29348070 10.1016/j.ejmech.2017.12.041 Fibroblast growth factor receptor 1 1
29348070 10.1016/j.ejmech.2017.12.041 Ephrin type-A receptor 2 1
29348070 10.1016/j.ejmech.2017.12.041 Epidermal growth factor receptor 1
29348070 10.1016/j.ejmech.2017.12.041 Tyrosine-protein kinase ABL1 1
29348070 10.1016/j.ejmech.2017.12.041 Casein kinase I isoform alpha 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase Chk2 1
29348070 10.1016/j.ejmech.2017.12.041 Serine/threonine-protein kinase Chk1 1
29348070 10.1016/j.ejmech.2017.12.041 CDK2/Cyclin A2 1
29348070 10.1016/j.ejmech.2017.12.041 Calcium/calmodulin-dependent protein kinase type II subunit alpha 1
29348070 10.1016/j.ejmech.2017.12.041 Tyrosine-protein kinase BTK 1
29348070 10.1016/j.ejmech.2017.12.041 Aurora kinase A 1

Data from ChEMBL 36 via Core Engine