Compound Detail

CHEMBL3907057

BAY-826

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Cc1cc(C)c(-n2ccn3nc(-c4cccnc4)cc23)cc1NC(=O)c1cc(C#N)cc(S(F)(F)(F)(F)F)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3907057
Name	BAY-826
Phase	Preclinical
Structure Type	MOL
InChI Key	MPASHPJAIUOWCK-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

558.5

MW (Da)

7.59

ALogP

HBA

HBD

88.0

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug Chemical Probe

Extended Properties

Molecular Formula	C26H19F5N6OS
MW	558.54
Aromatic Rings	5
Heavy Atoms	39
NP-Likeness	-1.72

Activity Summary

Kd 17 meas. best 9.4

IC50 15 meas. best 9.35

EC50 13 meas. best 9.27

Ki 12 meas. best 6.95

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	9.4	9.4	0.4	3
Angiopoietin-1 receptor CHEMBL4128	IC50	9.35	7.8067	0.5	3
Unchecked CHEMBL612545	EC50	9.27	7.4043	0.5	7
Unchecked CHEMBL612545	IC50	9.15	7.4529	0.7	7
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	9.05	9.05	0.9	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	Kd	9.05	9.05	0.9	3
Angiopoietin-1 receptor CHEMBL4128	EC50	8.89	8.89	1.3	3
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	8.89	8.89	1.3	3
Angiopoietin-1 receptor CHEMBL4128	Kd	8.8	8.8	1.6	3
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	8.52	8.52	3.0	1
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	IC50	8.27	8.27	5.4	1
Serine/threonine-protein kinase 10 CHEMBL3981	Kd	8.23	8.23	5.9	3
Serine/threonine-protein kinase 10 CHEMBL3981	EC50	6.96	6.96	110.0	1
Kappa-type opioid receptor CHEMBL237	Ki	6.95	6.9167	112.2	3
Unchecked CHEMBL612545	Ki	6.68	6.67	208.9	2
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	6.66	6.66	217.3	1
Vascular endothelial growth factor receptor 3 CHEMBL1955	IC50	6.36	6.36	440.0	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.02	6.0133	955.0	3
Vascular endothelial growth factor receptor 2 CHEMBL279	Kd	5.8	5.8	1600.0	2
Beta-3 adrenergic receptor CHEMBL246	Ki	5.17	5.1567	6683.4	3
Tyrosine-protein kinase Lyn CHEMBL3905	EC50	5.13	5.13	7400.0	1
Ephrin type-B receptor 6 CHEMBL5836	EC50	4.92	4.92	12000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epithelial discoidin domain-containing receptor 1	Kd	=	0.4	nM	9.4	KINOMEScan (DiscoveRx Corp) with DDR1	-
Epithelial discoidin domain-containing receptor 1	Kd	=	0.4	nM	9.4	Affinity Biochemical interaction (KdELECT (DiscoverX)) EUB0000713a DDR1	-
Epithelial discoidin domain-containing receptor 1	Kd	=	0.4	nM	9.4	Binding affinity to DDR1 (unknown origin) assessed as dissociation constant by K...	27787897
Angiopoietin-1 receptor	IC50	=	0.45	nM	9.35	Bayer in-house kinase assay with TEK	-
Unchecked	EC50	=	0.54	nM	9.27	NanoBRET assay (SGC Frankfurt) with DDR2	-
Unchecked	IC50	=	0.7	nM	9.15	NanoBRET assay (SGC Frankfurt) with TEK	-
Angiopoietin-1 receptor	IC50	=	0.7	nM	9.15	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Tyrosine-protein kinase receptor Tie-1	Kd	=	0.9	nM	9.05	Binding affinity to TIE1 (unknown origin) assessed as dissociation constant by K...	27787897
Tyrosine-protein kinase receptor Tie-1	Kd	=	0.9	nM	9.05	Affinity Biochemical interaction (KdELECT (DiscoverX)) EUB0000713a TIE1	-
Tyrosine-protein kinase receptor Tie-1	Kd	=	0.9	nM	9.05	KINOMEScan (DiscoveRx Corp) with TIE1	-
Epithelial discoidin domain-containing receptor 1	IC50	=	0.9	nM	9.05	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Unchecked	IC50	=	0.9	nM	9.05	NanoBRET assay (SGC Frankfurt) with DDR1	-
Discoidin domain-containing receptor 2	Kd	=	1.3	nM	8.89	KINOMEScan (DiscoveRx Corp) with DDR2	-
Discoidin domain-containing receptor 2	Kd	=	1.3	nM	8.89	Affinity Biochemical interaction (KdELECT (DiscoverX)) EUB0000713a DDR2	-
Discoidin domain-containing receptor 2	Kd	=	1.3	nM	8.89	Binding affinity to DDR2 (unknown origin) assessed as dissociation constant by K...	27787897
Angiopoietin-1 receptor	EC50	=	1.3	nM	8.89	Cellular mechanistic assay: inhibition of TEK autophosphorylation in human umbil...	-
Angiopoietin-1 receptor	EC50	=	1.3	nM	8.89	Affinity Phenotypic Cellular interaction (Cell-based TEK autophosphorylation ass...	-
Angiopoietin-1 receptor	EC50	=	1.3	nM	8.89	Inhibition of TIE2 autophosphorylation in human HUVEC cells by Western blot anal...	27787897
Unchecked	EC50	=	1.5	nM	8.82	NanoBRET assay (SGC Frankfurt) with DDR1	-
Angiopoietin-1 receptor	Kd	=	1.6	nM	8.8	Binding affinity to TIE2 (unknown origin) assessed as dissociation constant by K...	27787897

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	262
-	10.6019/CHEMBL4689842	U2OS	261
-	10.6019/CHEMBL4689842	Fibroblast	260
27787897	10.1111/jnc.13877	SMA-560	20
27787897	10.1111/jnc.13877	SMA-497	20
-	10.6019/CHEMBL4507270	Unchecked	17
-	10.6019/CHEMBL4507270	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL4507270	Epidermal growth factor receptor	12
-	10.6019/CHEMBL4507270	Receptor-type tyrosine-protein kinase FLT3	11
-	10.6019/CHEMBL4507270	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4507270	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL5724696	U2OS	8
27787897	10.1111/jnc.13877	Unchecked	7
27787897	10.1111/jnc.13877	ADMET	6
27787897	10.1111/jnc.13877	GL261	6
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
27787897	10.1111/jnc.13877	SMA-540	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5

Data from ChEMBL 36 via Core Engine