Compound Detail

CHEMBL458973

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NC(=O)c1c(Nc2cc(F)cc(F)c2)nc(N[C@H]2CCCC[C@H]2N)n2ccnc12

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL458973
Phase	Preclinical
Structure Type	MOL
InChI Key	WTBBLBQFQMOQBJ-KGLIPLIRSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

401.4

MW (Da)

2.53

ALogP

HBA

HBD

123.4

PSA (Å²)

0.52

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 7.52

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.52	7.52	30.0	1
PBMC CHEMBL613107	IC50	6.82	6.82	150.0	1
Tyrosine-protein kinase ZAP-70 CHEMBL2803	IC50	6.14	6.14	730.0	1
Blood CHEMBL613416	IC50	5.52	5.52	3000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase SYK	IC50	=	30.0	nM	7.52	Inhibition of human Syk expressed in Sf9 cells	18823784
PBMC	IC50	=	150.0	nM	6.82	Inhibition of IL2 production in PHA-stimulated human PBMC after 24 hrs by ELISA	18823784
Tyrosine-protein kinase ZAP-70	IC50	=	730.0	nM	6.14	Inhibition of human ZAP70 expressed in Sf9 cells	18823784
Blood	IC50	=	3000.0	nM	5.52	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