Compound Detail

CHEMBL4449391

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)N(C)C)n2)c(OC)cc1N(C)CCN(C)C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4449391
Phase	Preclinical
Structure Type	MOL
InChI Key	CNQREVSEDFUJPZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

603.1

MW (Da)

4.00

ALogP

HBA

HBD

132.0

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C27H35ClN8O4S
MW	603.15
Aromatic Rings	3
Heavy Atoms	41
NP-Likeness	-1.47

Activity Summary

EC50 7 meas. best 8.4

IC50 6 meas. best 8.7

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.7	7.93	2.0	3
Epidermal growth factor receptor CHEMBL203	EC50	8.4	8.06	4.0	5
EML4-ALK CHEMBL3883330	EC50	8.1	8.1	8.0	1
NCI-H1975 CHEMBL614348	IC50	7.9	7.9	12.5	1
ALK tyrosine kinase receptor CHEMBL4247	IC50	7.77	7.77	17.0	1
NCI-H2228 CHEMBL1075536	IC50	7.75	7.75	18.0	1
BaF3 CHEMBL614524	EC50	5.54	5.54	2904.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.0	nM	8.7	Inhibition of GST-tagged human EGFR T790M mutant cytoplasmic domain (668 to 1210...	28528303
Epidermal growth factor receptor	EC50	=	4.0	nM	8.4	Inhibition of EGFR L858R mutant (unknown origin) transfected in mouse BAF3 cells...	28528303
Epidermal growth factor receptor	IC50	=	4.0	nM	8.4	Inhibition of GST-tagged human EGFR T790M/L858R double mutant cytoplasmic domain...	28528303
Epidermal growth factor receptor	EC50	=	5.0	nM	8.3	Inhibition of EGFR T790M exon19 deletion double mutant (unknown origin) transfec...	28528303
Epidermal growth factor receptor	EC50	=	6.0	nM	8.22	Inhibition of EGFR exon19 deletion mutant (unknown origin) transfected in mouse ...	28528303
Epidermal growth factor receptor	EC50	=	6.0	nM	8.22	Inhibition of EGFR T790M/L858R double mutant (unknown origin) transfected in mou...	28528303
EML4-ALK	EC50	=	8.0	nM	8.1	Inhibition of EML4/ALK (unknown origin) transfected in mouse BAF3 cells assessed...	28528303
NCI-H1975	IC50	=	12.5	nM	7.9	Antiproliferative activity against human NCI-H1975 cells expressing EGFR T790M/ ...	37087886
ALK tyrosine kinase receptor	IC50	=	17.0	nM	7.77	Inhibition of GST-tagged human ALK cytoplasmic domain (1058 to 1620 residues) ex...	28528303
NCI-H2228	IC50	=	18.0	nM	7.75	Antiproliferative activity against human NCI-H2228 cells expressing ALK assessed...	37087886
Epidermal growth factor receptor	EC50	=	69.0	nM	7.16	Inhibition of wild type EGFR (unknown origin) transfected in mouse BAF3 cells as...	28528303
Epidermal growth factor receptor	IC50	=	204.0	nM	6.69	Inhibition of wild type GST-tagged human EGFR cytoplasmic domain (668 to 1210 re...	28528303
BaF3	EC50	=	2904.0	nM	5.54	Antiproliferative activity against mouse BAF3 cells assessed as reduction in cel...	28528303

Literature References

PubMed	DOI	Target Context	# Activities
28528303	10.1016/j.ejmech.2017.04.079	Epidermal growth factor receptor	8
28528303	10.1016/j.ejmech.2017.04.079	ADMET	4
28528303	10.1016/j.ejmech.2017.04.079	ALK tyrosine kinase receptor	1
28528303	10.1016/j.ejmech.2017.04.079	EML4-ALK	1
28528303	10.1016/j.ejmech.2017.04.079	BaF3	1
28528303	10.1016/j.ejmech.2017.04.079	Cytochrome P450 1A2	1
28528303	10.1016/j.ejmech.2017.04.079	Cytochrome P450 2C9	1
28528303	10.1016/j.ejmech.2017.04.079	Cytochrome P450 2C19	1
28528303	10.1016/j.ejmech.2017.04.079	Cytochrome P450 2D6	1
28528303	10.1016/j.ejmech.2017.04.079	Cytochrome P450 3A4	1
37087886	10.1016/j.bmc.2023.117241	NCI-H1975	1
37087886	10.1016/j.bmc.2023.117241	NCI-H2228	1

Data from ChEMBL 36 via Core Engine