Compound Detail

CHEMBL4585243

BAY-7598

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O=C(O)[C@H]1[C@H](Cn2nnc3ccccc3c2=O)CC[C@@H]1C(=O)c1ccc(OCCC2CCOCC2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4585243
Name	BAY-7598
Phase	Preclinical
Structure Type	MOL
InChI Key	ZGBAPSHWPBXEKN-OPHFCASCSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

505.6

MW (Da)

3.60

ALogP

HBA

HBD

120.6

PSA (Å²)

0.44

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug Chemical Probe

IC50 11 meas. best 10.07

Kd 1 meas.

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Macrophage metalloelastase CHEMBL4393	IC50	10.07	10.07	0.1	2
Stromelysin-2 CHEMBL4270	IC50	7.89	7.89	13.0	1
Neutrophil collagenase CHEMBL4588	IC50	7.82	7.82	15.0	1
72 kDa type IV collagenase CHEMBL333	IC50	7.36	7.36	44.0	1
Collagenase 3 CHEMBL280	IC50	7.17	7.17	67.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	6.6	6.6	250.0	1
Stromelysin-1 CHEMBL283	IC50	6.44	6.44	360.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.34	6.34	460.0	1
Matrilysin CHEMBL4073	IC50	6.22	6.22	600.0	1
Matrix metalloproteinase-16 CHEMBL2200	IC50	6.03	6.03	940.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Macrophage metalloelastase	IC50	=	0.085	nM	10.07	Biochemical assay (MMP12)	-
Macrophage metalloelastase	IC50	=	0.085	nM	10.07	Affinity Biochemical interaction (Biochemical assay (inhibition of human macroph...	-
Stromelysin-2	IC50	=	13.0	nM	7.89	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Neutrophil collagenase	IC50	=	15.0	nM	7.82	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
72 kDa type IV collagenase	IC50	=	44.0	nM	7.36	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Collagenase 3	IC50	=	67.0	nM	7.17	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Matrix metalloproteinase-14	IC50	=	250.0	nM	6.6	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Stromelysin-1	IC50	=	360.0	nM	6.44	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Matrix metalloproteinase-9	IC50	=	460.0	nM	6.34	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Matrilysin	IC50	=	600.0	nM	6.22	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-
Matrix metalloproteinase-16	IC50	=	940.0	nM	6.03	Selectivity interaction (Lead profiling screen (Eurofins, enzymes, transporters,...	-

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4507264	Unchecked	19
-	10.6019/CHEMBL4507264	Tyrosine-protein kinase ABL1	15
-	10.6019/CHEMBL4507264	Epidermal growth factor receptor	13
-	10.6019/CHEMBL5724558	Colon cancer organoid	12
-	10.6019/CHEMBL5674860	Colon cancer organoid	12
-	10.6019/CHEMBL4507264	Receptor-type tyrosine-protein kinase FLT3	11
-	10.6019/CHEMBL4507264	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
-	10.6019/CHEMBL4689842	U2OS	9
-	10.6019/CHEMBL4689842	Fibroblast	9
-	10.6019/CHEMBL4507264	Mast/stem cell growth factor receptor Kit	9
-	10.6019/CHEMBL4689842	HEK-293T	8
-	10.6019/CHEMBL5608141	Colon cancer organoid	6
-	10.1158/2159-8290.CD-23-0050	Colon cancer organoid	5
-	10.6019/CHEMBL4507264	Proto-oncogene tyrosine-protein kinase receptor Ret	4
-	10.6019/CHEMBL4507264	Hepatocyte growth factor receptor	3
-	10.6019/CHEMBL4507264	ALK tyrosine kinase receptor	3
-	10.6019/CHEMBL4507264	Sigma non-opioid intracellular receptor 1	3
-	10.6019/CHEMBL4507264	Voltage-dependent L-type calcium channel subunit alpha-1C	2
-	10.6019/CHEMBL4507264	Alpha-1A adrenergic receptor	2
-	10.6019/CHEMBL4507264	Histamine H3 receptor	2

Data from ChEMBL 36 via Core Engine