Compound Detail

CHEMBL3353403

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C=CC(=O)Nc1cc(Nc2ncc(Cl)c(-c3cnn4ccccc34)n2)c(OC)cc1N1CC[C@@H](N(C)C)C1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3353403
Phase	Preclinical
Structure Type	MOL
InChI Key	NBRHHKSETRXRCP-QGZVFWFLSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

533.0

MW (Da)

4.46

ALogP

HBA

HBD

99.9

PSA (Å²)

0.32

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 9 meas. best 8.7

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
NCI-H1975 CHEMBL614348	IC50	8.7	8.7	2.0	1
Insulin-like growth factor 1 receptor CHEMBL1957	IC50	8.15	8.15	7.0	1
PC-9 CHEMBL614102	IC50	7.8	7.8	16.0	1
Insulin receptor CHEMBL1981	IC50	7.68	7.68	21.0	1
Epidermal growth factor receptor CHEMBL203	IC50	5.7	5.25	2000.0	2
LoVo CHEMBL614721	IC50	5.47	5.47	3357.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.25	5.25	5600.0	1

Parameter	Value	Units	Species
CL	0.022	mL.min-1.kg-1	Rattus norvegicus
CL	0.077	mL.min-1.kg-1	Mus musculus
CL	0.016	mL.min-1.kg-1	Canis lupus familiaris
Cmax	5100.0	nM	Mus musculus
F	13.0	%	Rattus norvegicus
F	31.0	%	Mus musculus
F	67.0	%	Canis lupus familiaris
Fu	0.071	-	Rattus norvegicus
Fu	0.027	-	Homo sapiens
Fu	0.078	-	Mus musculus
Fu	0.11	-	Rattus norvegicus
Fu	0.0358	-	Rattus norvegicus
T1/2	2.333	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
NCI-H1975	IC50	=	2.0	nM	8.7	Antiproliferative activity against human NCI-H1975 cells harboring EGFR L858R/T7...	38879996
Insulin-like growth factor 1 receptor	IC50	=	7.0	nM	8.15	Inhibition of IGF1R (unknown origin)	25271963
PC-9	IC50	=	16.0	nM	7.8	Antiproliferative activity against human PC-9 cells harboring EGFR Del19 mutant ...	38879996
Insulin receptor	IC50	=	21.0	nM	7.68	Inhibition of INSR (unknown origin)	25271963
Epidermal growth factor receptor	IC50	=	2000.0	nM	5.7	Inhibition of EGFR L858R/T790M double mutant phosphorylation in human NCI-H1975 ...	25271963
LoVo	IC50	=	3357.0	nM	5.47	Antiproliferative activity against human LoVo cells harboring wild-type EGFR ass...	38879996
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	5600.0	nM	5.25	Inhibition of human ERG	25271963
Epidermal growth factor receptor	IC50	=	16000.0	nM	4.8	Inhibition of EGFR exon 19 deletion activating mutant phosphorylation in human P...	25271963

PubMed	DOI	Target Context	# Activities
25271963	10.1021/jm500973a	Mus musculus	8
25271963	10.1021/jm500973a	Rattus norvegicus	6
25271963	10.1021/jm500973a	No relevant target	5
25271963	10.1021/jm500973a	Plasma	5
25271963	10.1021/jm500973a	ADMET	4
25271963	10.1021/jm500973a	NON-PROTEIN TARGET	3
25271963	10.1021/jm500973a	Hepatocyte	3
25271963	10.1021/jm500973a	Epidermal growth factor receptor	3
25271963	10.1021/jm500973a	Insulin-like growth factor 1 receptor	2
25271963	10.1021/jm500973a	Insulin receptor	2
25271963	10.1021/jm500973a	NCI-H1975	2
25271963	10.1021/jm500973a	Canis familiaris	2
25271963	10.1021/jm500973a	Voltage-gated inwardly rectifying potassium channel KCNH2	1
25271963	10.1021/jm500973a	A-431	1
38879996	10.1016/j.bmc.2024.117796	NCI-H1975	1
38879996	10.1016/j.bmc.2024.117796	PC-9	1
38879996	10.1016/j.bmc.2024.117796	LoVo	1
38879996	10.1016/j.bmc.2024.117796	ADMET	1

Data from ChEMBL 36 via Core Engine