Compound Detail

CHEMBL459146

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Cc1cc(C)cc(Nc2nc(N[C@H]3CCCC[C@H]3N)n3ccnc3c2C(N)=O)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL459146
Phase	Preclinical
Structure Type	MOL
InChI Key	XAZBDQHARDGYFI-CVEARBPZSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

393.5

MW (Da)

2.87

ALogP

HBA

HBD

123.4

PSA (Å²)

0.53

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 8.22

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase SYK CHEMBL2599	IC50	8.22	8.22	6.0	1
PBMC CHEMBL613107	IC50	6.7	6.7	200.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	6.32	6.32	480.0	1
Blood CHEMBL613416	IC50	6.0	6.0	1000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	IC50	=	6.0	nM	8.22	Inhibition of human Syk expressed in Sf9 cells	18823784
PBMC	IC50	=	200.0	nM	6.7	Inhibition of IL2 production in PHA-stimulated human PBMC after 24 hrs by ELISA	18823784
Tyrosine-protein kinase ZAP-70	IC50	=	480.0	nM	6.32	Inhibition of human ZAP70 expressed in Sf9 cells	18823784
Blood	IC50	=	1000.0	nM	6.0	Inhibition of IL2 production in PHA-stimulated human whole blood after 24 hrs by...	18823784

PubMed	DOI	Target Context	# Activities
18823784	10.1016/j.bmc.2008.09.015	Tyrosine-protein kinase SYK	1
18823784	10.1016/j.bmc.2008.09.015	Tyrosine-protein kinase ZAP-70	1
18823784	10.1016/j.bmc.2008.09.015	PBMC	1
18823784	10.1016/j.bmc.2008.09.015	Blood	1

Data from ChEMBL 36 via Core Engine