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Compound Detail

CHEMBL3910848

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c1cnc2ccc(-n3cnc4cnc5cnc(-c6ccsc6)cc5c43)cc2c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3910848
Phase Preclinical
Structure Type MOL
InChI Key NTHOVVGBWASJDT-UHFFFAOYSA-N
2
Targets
5
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

379.4
MW (Da)
5.25
ALogP
6
HBA
0
HBD
56.5
PSA (Ų)
0.41
QED
1
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H13N5S
MW 379.45
Aromatic Rings 6
Heavy Atoms 28
NP-Likeness -1.71

Activity Summary

IC50 5 meas. best 7.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase 8
CHEMBL4899
 IC50 7.7 6.52 20.0 4
Molecular identity unknown
CHEMBL612546
 IC50 7.21 7.21 61.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase 8 IC50 = 20.0 nM 7.7 Inhibition of human COT (66 to 395 residues) expressed in Sf21 cells using 5-Flu... 27502541
Molecular identity unknown IC50 = 61.0 nM 7.21 Inhibition of MEK/ERK signaling pathway in TNFalpha-stimulated human A431 cells ... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 440.0 nM 6.36 Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in TNFalpha... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 540.0 nM 6.27 Inhibition of COT in LPS-stimulated human PBMC assessed as reduction in ERK1/2 p... 27502541
Mitogen-activated protein kinase kinase kinase 8 IC50 = 1780.0 nM 5.75 Inhibition of COT in LPS-stimulated human whole blood assessed as reduction in T... 27502541

Literature References

PubMed DOI Target Context # Activities
27502541 10.1021/acs.jmedchem.6b00598 Mitogen-activated protein kinase kinase kinase 8 4
27502541 10.1021/acs.jmedchem.6b00598 Molecular identity unknown 4
27502541 10.1021/acs.jmedchem.6b00598 No relevant target 3
27502541 10.1021/acs.jmedchem.6b00598 Receptor-type tyrosine-protein kinase FLT3 1
27502541 10.1021/acs.jmedchem.6b00598 MAP kinase-interacting serine/threonine-protein kinase 2 1

Data from ChEMBL 36 via Core Engine