Compound Detail

CHEMBL5424400

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Cc1c(-c2ccc3cnc(Nc4cnc5c(c4)C(C)(C)OC5)nc3c2)cnc2c1NCCO2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5424400
Phase	Preclinical
Structure Type	MOL
InChI Key	ILTRRPZQEDFWTB-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

440.5

MW (Da)

4.71

ALogP

HBA

HBD

94.1

PSA (Å²)

0.47

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

IC50 2 meas. best 8.77

EC50 1 meas. best 6.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	IC50	8.77	7.845	1.7	2
Mitogen-activated protein kinase kinase kinase kinase 1 CHEMBL5749	EC50	6.43	6.43	370.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase kinase kinase kinase 1	IC50	=	1.7	nM	8.77	Inhibition of full-length human GST-tagged HPK1 expressed in baculovirus infecte...	37531921
Mitogen-activated protein kinase kinase kinase kinase 1	IC50	=	120.0	nM	6.92	Inhibition of human HPK1 in human Jurkat cells assessed as reduction in SLP76 ph...	37531921
Mitogen-activated protein kinase kinase kinase kinase 1	EC50	=	370.0	nM	6.43	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	Unchecked	1
37531921	10.1016/j.bmc.2023.117423	No relevant target	1

Data from ChEMBL 36 via Core Engine