Compound Detail

CHEMBL4436118

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N#CN1CCC[C@@H](n2nc(-c3ccc(Oc4ccccc4)cc3)c(C(N)=O)c2N)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4436118
Phase	Preclinical
Structure Type	MOL
InChI Key	HVZJCIZSFTWSMN-MRXNPFEDSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

402.5

MW (Da)

3.14

ALogP

HBA

HBD

123.2

PSA (Å²)

0.63

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 9.43

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.43	8.99	0.4	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.38	8.38	4.2	1
Epidermal growth factor receptor CHEMBL203	IC50	5.77	5.77	1710.0	1

Parameter	Value	Units	Species
T1/2	7.0	hr	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.37	nM	9.43	Inhibition of full-length human His-tagged BTK expressed in baculovirus expressi...	30655951
Tyrosine-protein kinase BTK	IC50	=	2.8	nM	8.55	Inhibition of full-length human C-terminal His6-tagged BTK C481S mutant expresse...	30655951
Proto-oncogene tyrosine-protein kinase Src	IC50	=	4.2	nM	8.38	Inhibition of full-length recombinant human C-terminal His-tagged SRC cytoplasmi...	30655951
Epidermal growth factor receptor	IC50	=	1710.0	nM	5.77	Inhibition of human EGFR cytoplasmic domain expressed in baculovirus expression ...	30655951

PubMed	DOI	Target Context	# Activities
30655951	10.1021/acsmedchemlett.8b00461	Tyrosine-protein kinase BTK	4
30655951	10.1021/acsmedchemlett.8b00461	Epidermal growth factor receptor	2
30655951	10.1021/acsmedchemlett.8b00461	Proto-oncogene tyrosine-protein kinase Src	1

Data from ChEMBL 36 via Core Engine