Compound Detail

CHEMBL3263964

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COc1cc2c(Oc3ccc(NS(=O)(=O)c4cccc(-c5ccsc5)c4)cc3F)ccnc2cc1OCCCN1CCN(C)CC1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3263964
Phase	Preclinical
Structure Type	MOL
InChI Key	DOTUMOAINSRLGC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

662.8

MW (Da)

6.72

ALogP

HBA

HBD

93.2

PSA (Å²)

0.15

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 7.03

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epidermal growth factor receptor CHEMBL203	IC50	7.03	6.77	94.0	2
Hepatocyte growth factor receptor CHEMBL3717	IC50	6.4	6.4	398.0	2
DU-145 CHEMBL613508	IC50	5.96	5.96	1100.0	1
NCI-H1993 CHEMBL1075527	IC50	5.87	5.87	1359.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	5.71	5.71	1941.0	1
NCI-H1975 CHEMBL614348	IC50	5.64	5.64	2302.0	1
ADMET CHEMBL612558	IC50	5.63	5.63	2350.0	1
Insulin receptor CHEMBL1981	IC50	5.54	5.54	2872.0	1
A549 CHEMBL392	IC50	5.32	5.32	4755.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epidermal growth factor receptor	IC50	=	94.0	nM	7.03	Inhibition of recombinant EGFR (unknown origin) using poly-GT peptide as substra...	24900830
Epidermal growth factor receptor	IC50	=	310.0	nM	6.51	Inhibition of recombinant EGFR L858R mutant (unknown origin) using poly-GT pepti...	24900830
Hepatocyte growth factor receptor	IC50	=	398.0	nM	6.4	Inhibition of recombinant c-MET (unknown origin) using poly-AEKY peptide as subs...	24900830
Hepatocyte growth factor receptor	IC50	=	398.0	nM	6.4	Inhibition of c-MET (unknown origin)	35311289
DU-145	IC50	=	1100.0	nM	5.96	Antiinvasive activity in human DU145 cells assessed as inhibition of HGF-induced...	24900830
NCI-H1993	IC50	=	1359.0	nM	5.87	Cytotoxicity against human NCI-H1993 cells after 48 hrs by MTT assay	24900830
NON-PROTEIN TARGET	IC50	=	1941.0	nM	5.71	Cytotoxicity against human HCC827 cells after 48 hrs by MTT assay	24900830
NCI-H1975	IC50	=	2302.0	nM	5.64	Cytotoxicity against human NCI-H1975 cells after 48 hrs by MTT assay	24900830
ADMET	IC50	=	2350.0	nM	5.63	Cytotoxicity against mouse NIH/3T3 cells after 48 hrs by MTT assay	24900830
Insulin receptor	IC50	=	2872.0	nM	5.54	Inhibition of recombinant INSR (unknown origin) using fluorescent dye-labelled K...	24900830
A549	IC50	=	4755.0	nM	5.32	Cytotoxicity against human A549 cells after 48 hrs by MTT assay	24900830

PubMed	DOI	Target Context	# Activities
24900830	10.1021/ml4003309	Hepatocyte growth factor receptor	5
24900830	10.1021/ml4003309	Epidermal growth factor receptor	5
24900830	10.1021/ml4003309	MDCK	2
24900830	10.1021/ml4003309	NCI-H1993	2
35311289	10.1021/acs.jmedchem.1c01714	Hepatocyte growth factor receptor	1
24900830	10.1021/ml4003309	DU-145	1
24900830	10.1021/ml4003309	HCC827	1
24900830	10.1021/ml4003309	Receptor-type tyrosine-protein kinase FLT3	1
24900830	10.1021/ml4003309	Proto-oncogene tyrosine-protein kinase receptor Ret	1
24900830	10.1021/ml4003309	Receptor tyrosine-protein kinase erbB-2	1
24900830	10.1021/ml4003309	Mast/stem cell growth factor receptor Kit	1
24900830	10.1021/ml4003309	Tyrosine-protein kinase receptor UFO	1
24900830	10.1021/ml4003309	Epithelial discoidin domain-containing receptor 1	1
24900830	10.1021/ml4003309	ADMET	1
24900830	10.1021/ml4003309	NCI-H1975	1
24900830	10.1021/ml4003309	NON-PROTEIN TARGET	1
24900830	10.1021/ml4003309	A549	1
24900830	10.1021/ml4003309	Insulin receptor	1

Data from ChEMBL 36 via Core Engine