Compound Detail

CHEMBL3719126

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CC(C)n1nc(-c2cnc(N)c(C(F)(F)F)c2)cc1C1CCN(C2COC2)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3719126
Phase	Preclinical
Structure Type	MOL
InChI Key	TWYUPZIQFNEHLH-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

409.5

MW (Da)

3.71

ALogP

HBA

HBD

69.2

PSA (Å²)

0.83

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 2 meas. best 6.82

IC50 1 meas. best 5.72

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	Ki	6.82	6.815	150.0	2
Mitogen-activated protein kinase kinase kinase 12 CHEMBL1908389	IC50	5.72	5.72	1900.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase 12	Ki	=	150.0	nM	6.82	Inhibition of N-terminally GST-tagged human DLK catalytic domain (1 to 520 amino...	-
Mitogen-activated protein kinase kinase kinase 12	Ki	=	154.0	nM	6.81	Binding affinity to N-terminally GST-tagged wild type human DLK (1 to 520 residu...	28929759
Mitogen-activated protein kinase kinase kinase 12	IC50	=	1900.0	nM	5.72	Inhibition of doxycycline inducible human DLK transfected in HEK293 cells assess...	28929759

PubMed	DOI	Target Context	# Activities
28929759	10.1021/acs.jmedchem.7b00843	Mitogen-activated protein kinase kinase kinase 12	2
28929759	10.1021/acs.jmedchem.7b00843	ADMET	2
28929759	10.1021/acs.jmedchem.7b00843	No relevant target	1

Data from ChEMBL 36 via Core Engine