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

CHEMBL4785602

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
Nc1ncc(-c2cnc(C3CCNCC3)s2)cc1OC1CCCCC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4785602
Phase Preclinical
Structure Type MOL
InChI Key CICFKBGCTSMYPL-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
4
PK Parameters
20
Publications
0
Known Names

Molecular Properties

358.5
MW (Da)
3.97
ALogP
6
HBA
2
HBD
73.1
PSA (Ų)
0.87
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H26N4OS
MW 358.51
Aromatic Rings 2
Heavy Atoms 25
NP-Likeness -0.16

Activity Summary

IC50 3 meas. best 7.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 3
CHEMBL5432
 IC50 7.46 6.5067 35.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC - - Rattus norvegicus
CL - - Rattus norvegicus
Fu 0.075 - Rattus norvegicus
t1/2 - - Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 35.0 nM 7.46 Inhibition of GLK (unknown origin) by alphascreen assay 29636220
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 645.0 nM 6.19 Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfecte... 29636220
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 1349.0 nM 5.87 Inhibition of GLK in human T cells assessed as reduction in PKCtheta phosphoryla... 29636220

Literature References

PubMed DOI Target Context # Activities
29636220 10.1016/j.bmcl.2018.03.032 ADMET 6
29636220 10.1016/j.bmcl.2018.03.032 Mitogen-activated protein kinase kinase kinase kinase 3 4
29636220 10.1016/j.bmcl.2018.03.032 cGMP-dependent protein kinase 1 2
29636220 10.1016/j.bmcl.2018.03.032 Protein kinase C beta type 2
29636220 10.1016/j.bmcl.2018.03.032 Tyrosine-protein kinase Lyn 2
29636220 10.1016/j.bmcl.2018.03.032 Cyclin-dependent kinase 5/CDK5 activator 1 2
29636220 10.1016/j.bmcl.2018.03.032 Serine/threonine-protein kinase WNK1 1
29636220 10.1016/j.bmcl.2018.03.032 Leukocyte tyrosine kinase receptor 1
29636220 10.1016/j.bmcl.2018.03.032 Tyrosine-protein kinase receptor TYRO3 1
29636220 10.1016/j.bmcl.2018.03.032 Serine/threonine-protein kinase ULK2 1
29636220 10.1016/j.bmcl.2018.03.032 Serine/threonine-protein kinase ULK3 1
29636220 10.1016/j.bmcl.2018.03.032 Serine/threonine-protein kinase VRK1 1
29636220 10.1016/j.bmcl.2018.03.032 Serine/threonine-protein kinase VRK2 1
29636220 10.1016/j.bmcl.2018.03.032 Wee1-like protein kinase 1
29636220 10.1016/j.bmcl.2018.03.032 Serine/threonine-protein kinase WNK3 1
29636220 10.1016/j.bmcl.2018.03.032 Tyrosine-protein kinase Yes 1
29636220 10.1016/j.bmcl.2018.03.032 Tyrosine-protein kinase ZAP-70 1
29636220 10.1016/j.bmcl.2018.03.032 Mitogen-activated protein kinase kinase kinase 20 1
29636220 10.1016/j.bmcl.2018.03.032 Death-associated protein kinase 3 1
29636220 10.1016/j.bmcl.2018.03.032 Cyclin-dependent kinase 1/cyclin B1 1

Data from ChEMBL 36 via Core Engine