Compound Detail

CHEMBL3735064

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CC1(C)c2cc(C3CCN(CC4COC4)CC3)ccc2C(=O)c2c1[nH]c1cc(C#N)ccc21

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3735064
Phase	Preclinical
Structure Type	MOL
InChI Key	ZPWFAWSWHOHCFN-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

439.6

MW (Da)

4.74

ALogP

HBA

HBD

69.1

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 3 meas. best 8.62

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NON-PROTEIN TARGET CHEMBL3879801	IC50	8.62	8.62	2.4	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	8.25	8.17	5.6	2

Parameter	Value	Units	Species
AUC	4532.0	ng.hr.mL-1	Rattus norvegicus
CL	21.0	mL.min-1.kg-1	Rattus norvegicus
Cmax	937.3	nM	Rattus norvegicus
F	56.9	%	Rattus norvegicus
T1/2	4.21	hr	Rattus norvegicus
Tmax	4.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NON-PROTEIN TARGET	IC50	=	2.4	nM	8.62	Antiproliferative activity against ALK-dependent human NCI-H3122 cells after 72 ...	26476749
ALK tyrosine kinase receptor	IC50	=	5.6	nM	8.25	Inhibition of gatekeeper ALK L1196M mutant (unknown origin) using poly (Glu, Tyr...	26476749
ALK tyrosine kinase receptor	IC50	=	8.1	nM	8.09	Inhibition of recombinant ALK (unknown origin) using poly (Glu, Tyr)4:1 substrat...	26476749

PubMed	DOI	Target Context	# Activities
26476749	10.1016/j.ejmech.2015.10.005	Rattus norvegicus	7
26476749	10.1016/j.ejmech.2015.10.005	ALK tyrosine kinase receptor	2
26476749	10.1016/j.ejmech.2015.10.005	NON-PROTEIN TARGET	2
26476749	10.1016/j.ejmech.2015.10.005	Mus musculus	2

Data from ChEMBL 36 via Core Engine