Compound Detail

CHEMBL3922120

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C=CC(=O)N1CCCc2[nH]c3c(C(N)=O)c(-c4ccc(Oc5ccccc5)cc4)nn3c2C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3922120
Phase	Preclinical
Structure Type	MOL
InChI Key	MRDRJCNOZJGAOF-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

441.5

MW (Da)

3.68

ALogP

HBA

HBD

105.7

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 5 meas. best 9.82

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase BTK CHEMBL5251	IC50	9.82	9.62	0.1	5

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase BTK	IC50	=	0.15	nM	9.82	Time-Resolved Fluorescence Resonance Energy Transfer Assay: Compounds disclosed ...	-
Tyrosine-protein kinase BTK	IC50	=	0.15	nM	9.82	Inhibition of N-terminal His-tagged recombinant human BTK (393 to 659 residues) ...	31381333
Tyrosine-protein kinase BTK	IC50	=	0.15	nM	9.82	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	0.15	nM	9.82	Kinase Assay: Compounds disclosed herein were tested for inhibition of Btk kinas...	-
Tyrosine-protein kinase BTK	IC50	=	1.5	nM	8.82	Inhibition of BTK in human Ramos cells assessed as reduction in BTK phosphorylat...	31381333

PubMed	DOI	Target Context	# Activities
31381333	10.1021/acs.jmedchem.9b00687	Tyrosine-protein kinase BTK	2
31381333	10.1021/acs.jmedchem.9b00687	Epidermal growth factor receptor	1

Data from ChEMBL 36 via Core Engine