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Compound Detail

CHEMBL4793665

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CCN1CCC(c2ncc(-c3cnc(N)c(OCc4ccncc4)c3)s2)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4793665
Phase Preclinical
Structure Type MOL
InChI Key TXTGAMLGBOIHAX-UHFFFAOYSA-N
5
Targets
7
Activities
1
Assay Types
4
PK Parameters
6
Publications
0
Known Names

Molecular Properties

395.5
MW (Da)
3.96
ALogP
7
HBA
1
HBD
77.2
PSA (Ų)
0.68
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H25N5OS
MW 395.53
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.94

Activity Summary

IC50 7 meas. best 10.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
 IC50 10.05 10.05 0.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
 IC50 8.19 8.19 6.4 1
Mitogen-activated protein kinase kinase kinase kinase 1
CHEMBL5749
 IC50 8.07 8.07 8.6 1
Hexokinase-4
CHEMBL3820
 IC50 7.99 7.99 10.2 1
Mitogen-activated protein kinase kinase kinase kinase 3
CHEMBL5432
 IC50 7.77 7.01 17.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 31.9 ng.hr.mL-1 Rattus norvegicus
CL 54.7 mL.min-1.kg-1 Rattus norvegicus
Fu 0.16 - Rattus norvegicus
T1/2 0.7 hr 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 4 IC50 = 0.09 nM 10.05 Inhibition of human HGK using MBP as substrate assessed as residual activity by ... 29636220
Mitogen-activated protein kinase kinase kinase kinase 5 IC50 = 6.4 nM 8.19 Inhibition of human KHS using MBP as substrate assessed as residual activity by ... 29636220
Mitogen-activated protein kinase kinase kinase kinase 1 IC50 = 8.6 nM 8.07 Inhibition of human HPK1 using MBP as substrate assessed as residual activity by... 29636220
Hexokinase-4 IC50 = 10.2 nM 7.99 Inhibition of human GCK using MBP as substrate by [gamma-33P]-ATP assay 29636220
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 17.0 nM 7.77 Inhibition of GLK (unknown origin) by alphascreen assay 29636220
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 78.0 nM 7.11 Inhibition of GLK (unknown origin) transfected in human 293T cells co-transfecte... 29636220
Mitogen-activated protein kinase kinase kinase kinase 3 IC50 = 711.0 nM 6.15 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 3
29636220 10.1016/j.bmcl.2018.03.032 Mitogen-activated protein kinase kinase kinase kinase 5 1
29636220 10.1016/j.bmcl.2018.03.032 Mitogen-activated protein kinase kinase kinase kinase 4 1
29636220 10.1016/j.bmcl.2018.03.032 Hexokinase-4 1
29636220 10.1016/j.bmcl.2018.03.032 Mitogen-activated protein kinase kinase kinase kinase 1 1

Data from ChEMBL 36 via Core Engine