Compound Detail

CHEMBL2336005

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Oc1cccc(Nc2ccnc3cc(-c4cccc(CN5CCOCC5)c4)sc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL2336005
Phase	Preclinical
Structure Type	MOL
InChI Key	ZCWXCBKGPJOAFQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

417.5

MW (Da)

5.24

ALogP

HBA

HBD

57.6

PSA (Å²)

0.46

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H23N3O2S
MW	417.53
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.32

Activity Summary

IC50 22 meas. best 8.89

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	8.89	8.89	1.3	1
Tyrosine-protein kinase Yes CHEMBL2073	IC50	8.68	8.68	2.1	1
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	8.64	8.505	2.3	2
Tyrosine-protein kinase Fgr CHEMBL4454	IC50	8.43	8.43	3.7	1
Tyrosine-protein kinase HCK CHEMBL3234	IC50	8.36	7.825	4.4	2
Vascular endothelial growth factor receptor 2 CHEMBL279	IC50	8.34	8.34	4.6	1
Ephrin type-A receptor 3 CHEMBL4954	IC50	8.29	8.29	5.1	2
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	8.22	7.15	6.0	4
Tyrosine-protein kinase BTK CHEMBL5251	IC50	7.75	7.75	17.7	1
Tyrosine-protein kinase Lck CHEMBL258	IC50	7.67	7.67	21.6	2
Tyrosine-protein kinase SYK CHEMBL2599	IC50	7.6	7.6	25.2	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	7.58	7.58	26.1	2
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	6.79	6.79	164.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Proto-oncogene tyrosine-protein kinase Src	IC50	=	1.3	nM	8.89	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase Yes	IC50	=	2.1	nM	8.68	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase Lyn	IC50	=	2.3	nM	8.64	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase Fgr	IC50	=	3.7	nM	8.43	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase Lyn	IC50	=	4.3	nM	8.37	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase HCK	IC50	=	4.4	nM	8.36	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Vascular endothelial growth factor receptor 2	IC50	=	4.6	nM	8.34	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Ephrin type-A receptor 3	IC50	=	5.1	nM	8.29	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Ephrin type-A receptor 3	IC50	=	5.1	nM	8.29	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Discoidin domain-containing receptor 2	IC50	=	6.0	nM	8.22	Inhibition of recombinant activated DDR2 tyrosine kinase domain (unknown origin)...	25569119
Tyrosine-protein kinase BTK	IC50	=	17.7	nM	7.75	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase Lck	IC50	=	21.6	nM	7.67	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase Lck	IC50	=	21.6	nM	7.67	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase SYK	IC50	=	25.2	nM	7.6	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	26.1	nM	7.58	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Receptor-type tyrosine-protein kinase FLT3	IC50	=	26.1	nM	7.58	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Tyrosine-protein kinase HCK	IC50	=	50.7	nM	7.29	Inhibition Assay: The inhibitory activity measurement against the kinases mentio...	-
Discoidin domain-containing receptor 2	IC50	=	145.0	nM	6.84	Inhibition of recombinant non-activated DDR2 tyrosine kinase domain (unknown ori...	25569119
Epithelial discoidin domain-containing receptor 1	IC50	=	164.0	nM	6.79	Inhibition of type 1 collagen-induced autophosphorylation of human recombinant D...	23521020
Epithelial discoidin domain-containing receptor 1	IC50	=	164.0	nM	6.79	Inhibition of human DDR1b expressed in HEK293 cells assessed as reduction in col...	25569119

Literature References

PubMed	DOI	Target Context	# Activities
25569119	10.1021/jm5012319	Discoidin domain-containing receptor 2	3
23521020	10.1021/jm301824k	Discoidin domain-containing receptor 2	1
23521020	10.1021/jm301824k	Epithelial discoidin domain-containing receptor 1	1
25569119	10.1021/jm5012319	Epithelial discoidin domain-containing receptor 1	1

Data from ChEMBL 36 via Core Engine