Compound Detail

CHEMBL1213976

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O=C(Nc1ccc(OCCN2CCOCC2)cc1)Nc1ccc(Cl)c(C(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1213976
Phase	Preclinical
Structure Type	MOL
InChI Key	CYTGCHOMPXDYOU-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

443.9

MW (Da)

4.71

ALogP

HBA

HBD

62.8

PSA (Å²)

0.68

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 7.04

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.04	7.04	92.3	1
Mitogen-activated protein kinase 14 CHEMBL260	IC50	6.98	6.98	105.5	1
Tyrosine-protein kinase ABL1 CHEMBL3099	IC50	6.61	6.61	244.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase B-raf	IC50	=	92.3	nM	7.04	Inhibition of human recombinant full-length GST-tagged B-Raf by radiometric kina...	20621496
Mitogen-activated protein kinase 14	IC50	=	105.5	nM	6.98	Inhibition of human recombinant full-length N-terminal GST-tagged p38alpha expre...	20621496
Tyrosine-protein kinase ABL1	IC50	=	244.0	nM	6.61	Inhibition of mouse recombinant N-terminal His6-tagged Abl by radiometric kinase...	20621496

PubMed	DOI	Target Context	# Activities
20621496	10.1016/j.bmc.2010.05.063	Tyrosine-protein kinase ABL1	1
20621496	10.1016/j.bmc.2010.05.063	Serine/threonine-protein kinase B-raf	1
20621496	10.1016/j.bmc.2010.05.063	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine