Compound Detail

CHEMBL321494

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CSc1nc(-c2ccc(F)cc2)c(-c2ccnc(Nc3ccccc3)c2)[nH]1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL321494
Phase	Preclinical
Structure Type	MOL
InChI Key	KFULDVUYUMOVAX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.5

MW (Da)

5.74

ALogP

HBA

HBD

53.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.6

EC50 2 meas. best 4.96

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	8.6	7.524	2.5	5
MAP kinase p38 CHEMBL2094115	IC50	7.52	6.96	30.0	3
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.56	5.56	2760.0	1
A-431 CHEMBL614069	EC50	4.96	4.96	11000.0	1
NCI-H1975 CHEMBL614348	EC50	4.66	4.66	22000.0	1

Parameter	Value	Units	Species
AUC	3713.0	ng.hr.mL-1	Rattus norvegicus
AUC	3711.9	ng.hr.mL-1	Rattus norvegicus
Cmax	1615.05	nM	Rattus norvegicus
Cmax	1610.0	nM	Rattus norvegicus
T1/2	2.8	hr	Rattus norvegicus
Tmax	2.0	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	2.5	nM	8.6	Inhibition of human N-terminal GST-fused EGFR L858R mutant (669 to 1210 residues...	28603991
Epidermal growth factor receptor	IC50	=	24.0	nM	7.62	Inhibition of human N-terminal GST-fused EGFR cytoplasmic domain (669 to 1210 re...	28603991
Epidermal growth factor receptor	IC50	=	24.0	nM	7.62	Inhibition of wild type EGFR (unknown origin)	33243531
MAP kinase p38	IC50	=	30.0	nM	7.52	Inhibitory activity against induction of IL-1-beta release in PBMCs	12852754
MAP kinase p38	IC50	=	130.0	nM	6.89	Inhibitory activity against mitogen-activated protein kinase p38 at 10 e-4 to 10...	12852754
Epidermal growth factor receptor	IC50	=	130.0	nM	6.89	Inhibition of human N-terminal GST-fused EGFR T790M/L858R double mutant (669 to ...	28603991
Epidermal growth factor receptor	IC50	=	130.0	nM	6.89	Inhibition of EGFR L858R/T790M mutant (unknown origin)	33243531
MAP kinase p38	IC50	=	340.0	nM	6.47	Inhibitory activity against TNF-alpha release in PBM cells	12852754
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2760.0	nM	5.56	Inhibition of human ERG expressed in HEK293 cells by patch clamp method	28613871
A-431	EC50	=	11000.0	nM	4.96	Antiproliferative activity against human A431 cells harboring wild type EGFR ass...	28603991
NCI-H1975	EC50	=	22000.0	nM	4.66	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	28603991

PubMed	DOI	Target Context	# Activities
28613871	10.1021/acs.jmedchem.6b01647	Rattus norvegicus	12
28603991	10.1021/acs.jmedchem.7b00316	Epidermal growth factor receptor	3
33243531	10.1016/j.ejmech.2020.112995	Epidermal growth factor receptor	3
28613871	10.1021/acs.jmedchem.6b01647	Mus musculus	3
28613871	10.1021/acs.jmedchem.6b01647	Mitogen-activated protein kinase 14	3
12852754	10.1021/jm030766k	MAP kinase p38	3
28613871	10.1021/acs.jmedchem.6b01647	Voltage-gated inwardly rectifying potassium channel KCNH2	2
28603991	10.1021/acs.jmedchem.7b00316	NCI-H1975	1
28613871	10.1021/acs.jmedchem.6b01647	Mitogen-activated protein kinase 10	1
28613871	10.1021/acs.jmedchem.6b01647	Mitogen-activated protein kinase 11	1
28613871	10.1021/acs.jmedchem.6b01647	Mitogen-activated protein kinase 8	1
28613871	10.1021/acs.jmedchem.6b01647	Mitogen-activated protein kinase 9	1
28613871	10.1021/acs.jmedchem.6b01647	Unchecked	1
28603991	10.1021/acs.jmedchem.7b00316	A-431	1
28613871	10.1021/acs.jmedchem.6b01647	Cytochrome P450 1A2	1
28613871	10.1021/acs.jmedchem.6b01647	Cytochrome P450 2C9	1
28613871	10.1021/acs.jmedchem.6b01647	Cytochrome P450 2C19	1
28613871	10.1021/acs.jmedchem.6b01647	Cytochrome P450 3A4	1
28613871	10.1021/acs.jmedchem.6b01647	Cytochrome P450 2D6	1

Data from ChEMBL 36 via Core Engine