Compound Detail

CHEMBL5407935

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COc1c(-c2ccc3cnc(Nc4ccc(CS(C)(=O)=O)cc4)nc3c2)cnc2c1NCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5407935
Phase	Preclinical
Structure Type	MOL
InChI Key	VWNWDOSJLNDZOG-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

477.6

MW (Da)

3.79

ALogP

HBA

HBD

115.3

PSA (Å²)

0.43

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 9.3

EC50 1 meas. best 7.05

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	IC50	9.3	8.47	0.5	2
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	EC50	7.05	7.05	90.0	1

Parameter	Value	Units	Species
CL	43.33	mL.min-1.kg-1	Mus musculus
F	4.4	%	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase kinase 1	IC50	=	0.5	nM	9.3	Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infecte...	37531921
Mitogen-activated protein kinase kinase kinase kinase 1	IC50	=	23.0	nM	7.64	Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 ph...	37531921
Mitogen-activated protein kinase kinase kinase kinase 1	EC50	=	90.0	nM	7.05	Inhibition of human HPK1 in anti-humanCD3/anti-humanCD28 stimulated human CD3-po...	37531921

PubMed	DOI	Target Context	# Activities
37531921	10.1016/j.bmc.2023.117423	Mitogen-activated protein kinase kinase kinase kinase 1	3
37531921	10.1016/j.bmc.2023.117423	ADMET	3
37531921	10.1016/j.bmc.2023.117423	No relevant target	2
37531921	10.1016/j.bmc.2023.117423	Unchecked	1

Data from ChEMBL 36 via Core Engine