Compound Detail

CHEMBL4526351

BAY-309

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Cc1cc(NC(=O)c2cccc(S(F)(F)(F)(F)F)c2)cc(-n2ccn3nc(-c4cccnc4)cc23)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4526351
Name	BAY-309
Phase	Preclinical
Structure Type	MOL
InChI Key	MOONEVNPHKFNGV-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

519.5

MW (Da)

7.41

ALogP

HBA

HBD

64.2

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C24H18F5N5OS
MW	519.50
Aromatic Rings	5
Heavy Atoms	36
NP-Likeness	-1.61

Activity Summary

Ki 24 meas. best 8.03

IC50 14 meas. best 6.89

EC50 6 meas. best 6.7

Kd 4 meas. best 8.68

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	Kd	8.68	8.68	2.1	2
Unchecked CHEMBL612545	Ki	8.03	7.995	9.3	2
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	7.2	7.2	63.0	2
Unchecked CHEMBL612545	IC50	6.89	5.745	130.0	6
Tyrosine-protein kinase receptor Tie-1 CHEMBL5274	IC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	EC50	6.7	5.5667	200.0	6
Epithelial discoidin domain-containing receptor 1 CHEMBL5319	IC50	6.47	6.47	340.0	2
Sigma intracellular receptor 2 CHEMBL4105907	Ki	6.1	6.1	788.9	3
Angiopoietin-1 receptor CHEMBL4128	IC50	5.96	5.96	1100.0	1
Delta-type opioid receptor CHEMBL236	Ki	5.76	5.76	1733.0	3
5-hydroxytryptamine receptor 2B CHEMBL1833	Ki	5.67	5.67	2138.0	3
5-hydroxytryptamine receptor 2C CHEMBL225	Ki	5.31	5.31	4863.0	3
Tyrosine-protein kinase Lyn CHEMBL3905	IC50	5.16	5.16	7000.0	1
Mu-type opioid receptor CHEMBL233	Ki	5.16	5.16	6918.3	3
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	5.03	5.03	9300.0	2
Kappa-type opioid receptor CHEMBL237	Ki	5.0	5.0	10000.0	2
Sodium-dependent noradrenaline transporter CHEMBL222	Ki	5.0	5.0	10000.0	2
D(2) dopamine receptor CHEMBL217	Ki	5.0	5.0	10000.0	2
Ephrin type-B receptor 6 CHEMBL5836	IC50	4.96	4.96	11000.0	1
Gamma-aminobutyric acid receptor subunit alpha-1 CHEMBL1962	Ki	4.96	4.96	10900.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Epithelial discoidin domain-containing receptor 1	Kd	=	2.1	nM	8.68	Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0...	-
Epithelial discoidin domain-containing receptor 1	Kd	=	2.1	nM	8.68	KinomeScan assay: inhibition of DDR1	-
Unchecked	Ki	=	9.333	nM	8.03	GPCRScan assay: inhibition of GABA/PBR	-
Unchecked	Ki	=	10.9	nM	7.96	GPCRScan assay: inhibition of GABA/PBR	-
Discoidin domain-containing receptor 2	Kd	=	63.0	nM	7.2	Selectivity interaction (KinomeScan (DiscoverX, competition-binding assay)) EUB0...	-
Discoidin domain-containing receptor 2	Kd	=	63.0	nM	7.2	KinomeScan assay: inhibition of DDR2	-
Unchecked	IC50	=	130.0	nM	6.89	NanoBRET assay (SGC Frankfurt) with TIE1	-
Tyrosine-protein kinase receptor Tie-1	IC50	=	130.0	nM	6.89	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Unchecked	EC50	=	200.0	nM	6.7	NanoBRET assay (SGC Frankfurt) with DDR1	-
Epithelial discoidin domain-containing receptor 1	IC50	=	340.0	nM	6.47	Selectivity interaction (NanoBRET assay (HEK293T cells)) EUB0000703a DDR1	-
Epithelial discoidin domain-containing receptor 1	IC50	=	340.0	nM	6.47	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Unchecked	IC50	=	340.0	nM	6.47	NanoBRET assay (SGC Frankfurt) with DDR1	-
Sigma intracellular receptor 2	Ki	=	796.12	nM	6.1	GPCRScan assay: inhibition of Sigma 2	-
Sigma intracellular receptor 2	Ki	=	788.86	nM	6.1	GPCRScan assay: inhibition of Sigma 2	-
Sigma intracellular receptor 2	Ki	=	796.0	nM	6.1	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a TMEM97	-
Angiopoietin-1 receptor	IC50	=	1100.0	nM	5.96	Affinity On-target Cellular interaction (NanoBRET assay (HEK293T cells)) EUB0000...	-
Unchecked	IC50	=	1100.0	nM	5.96	NanoBRET assay (SGC Frankfurt) with TEK	-
Delta-type opioid receptor	Ki	=	1737.8	nM	5.76	GPCRScan assay: inhibition of DOR	-
Delta-type opioid receptor	Ki	=	1733.0	nM	5.76	Selectivity interaction (GPCR panel (PDSP screen)) EUB0000703a OPRD1	-
Delta-type opioid receptor	Ki	=	1733.0	nM	5.76	GPCRScan assay: inhibition of DOR	-

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	U2OS	261
-	10.6019/CHEMBL4689842	Fibroblast	261
-	10.6019/CHEMBL4689842	HEK-293T	261
-	10.6019/CHEMBL4507270	Unchecked	17
-	10.6019/CHEMBL4507270	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL5724558	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
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507270	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL4507270	Mu-type opioid receptor	3
-	10.6019/CHEMBL4507270	Delta-type opioid receptor	3
-	10.6019/CHEMBL4507270	Kappa-type opioid receptor	3
-	10.6019/CHEMBL4507270	D(2) dopamine receptor	3
-	10.6019/CHEMBL4507270	Sigma intracellular receptor 2	3

Data from ChEMBL 36 via Core Engine