Compound Detail

CHEMBL4750196

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O=C(Nc1cc2c(Nc3ccc(F)c(Cl)c3)ncnc2cc1OCCCN1CCOCC1)c1cc([N+](=O)[O-])ccc1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4750196
Phase	Preclinical
Structure Type	MOL
InChI Key	CSLQALGLKKWBBK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

599.0

MW (Da)

5.57

ALogP

HBA

HBD

131.8

PSA (Å²)

0.14

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.89	7.7825	1.3	4
HCC827 CHEMBL4296422	IC50	7.01	7.01	98.0	1
Unchecked CHEMBL612545	IC50	6.75	6.745	178.0	2
A-431 CHEMBL614069	IC50	5.63	5.63	2352.0	1
NCI-H1975 CHEMBL614348	IC50	5.27	5.27	5340.0	1

Parameter	Value	Units	Species
AUC	669.0	ng.hr.mL-1	Mus musculus
AUC	563.0	ng.hr.mL-1	Mus musculus
CL	5.8	mL.min-1.g-1	Mus musculus
CL	7.0	mL.min-1.g-1	Rattus norvegicus
CL	7.1	mL.min-1.g-1	Homo sapiens
Cmax	73.79	nM	Mus musculus
F	57.1	%	Mus musculus
MRT	12.47	hr	Mus musculus
T1/2	8.77	hr	Mus musculus
T1/2	2.0	hr	Mus musculus
T1/2	1.65	hr	Rattus norvegicus
T1/2	1.627	hr	Homo sapiens
Tmax	2.0	hr	Mus musculus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	1.3	nM	8.89	Inhibition of recombinant human N-terminal GST tagged EGFR d746-750 mutant (669 ...	29523467
Epidermal growth factor receptor	IC50	=	2.7	nM	8.57	Inhibition of recombinant human N-terminal GST tagged EGFR L858R mutant (669 to ...	29523467
Epidermal growth factor receptor	IC50	=	5.0	nM	8.3	Inhibition of recombinant human N-terminal GST tagged EGFR (669 to 1210 residues...	29523467
HCC827	IC50	=	98.0	nM	7.01	Antiproliferative activity against human HCC827 cells harboring EGFR Del E746-A7...	29523467
Unchecked	IC50	=	178.0	nM	6.75	Antiproliferative activity against human BaF3 cells harboring EGFR Del E746-A750...	29523467
Unchecked	IC50	=	182.0	nM	6.74	Antiproliferative activity against human BaF3 cells harboring EGFR L858R mutant ...	29523467
A-431	IC50	=	2352.0	nM	5.63	Antiproliferative activity against human A431 cells assessed as reduction in cel...	29523467
Epidermal growth factor receptor	IC50	=	4223.0	nM	5.37	Inhibition of recombinant human N-terminal GST tagged EGFR L858R/T790M double mu...	29523467
NCI-H1975	IC50	=	5340.0	nM	5.27	Antiproliferative activity against human NCI-H1975 cells assessed as reduction i...	29523467

PubMed	DOI	Target Context	# Activities
29523467	10.1016/j.bmc.2018.02.022	ADMET	30
29523467	10.1016/j.bmc.2018.02.022	Epidermal growth factor receptor	7
29523467	10.1016/j.bmc.2018.02.022	Unchecked	6
29523467	10.1016/j.bmc.2018.02.022	cGMP-dependent protein kinase 1	2
29523467	10.1016/j.bmc.2018.02.022	Cyclin-dependent kinase 5/CDK5 activator 1	2
29523467	10.1016/j.bmc.2018.02.022	Protein kinase C beta type	2
29523467	10.1016/j.bmc.2018.02.022	Tyrosine-protein kinase Lyn	2
29523467	10.1016/j.bmc.2018.02.022	Casein kinase I isoform alpha-like	1
29523467	10.1016/j.bmc.2018.02.022	CDK6/cyclin D3	1
29523467	10.1016/j.bmc.2018.02.022	Tyrosine-protein kinase ABL2	1
29523467	10.1016/j.bmc.2018.02.022	CDK9/Cyclin K	1
29523467	10.1016/j.bmc.2018.02.022	Serine/threonine-protein kinase Chk1	1
29523467	10.1016/j.bmc.2018.02.022	Serine/threonine-protein kinase Chk2	1
29523467	10.1016/j.bmc.2018.02.022	Casein kinase I isoform delta	1
29523467	10.1016/j.bmc.2018.02.022	Casein kinase I isoform gamma-1	1
29523467	10.1016/j.bmc.2018.02.022	Casein kinase I isoform gamma-2	1
29523467	10.1016/j.bmc.2018.02.022	Casein kinase II subunit alpha	1
29523467	10.1016/j.bmc.2018.02.022	Casein kinase II subunit alpha'	1
29523467	10.1016/j.bmc.2018.02.022	Dual specificity protein kinase CLK2	1
29523467	10.1016/j.bmc.2018.02.022	Dual specificity protein kinase CLK1	1

Data from ChEMBL 36 via Core Engine