Compound Detail

CHEMBL3221864

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COCCc1cc(COc2ccc([C@]3(N)CCN([C@H](CC(C)C)C(=O)NO)C3=O)cc2)c2ccccc2n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3221864
Phase	Preclinical
Structure Type	MOL
InChI Key	OKHKINWJYOOKOF-GGXMVOPNSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

520.6

MW (Da)

3.31

ALogP

HBA

HBD

127.0

PSA (Å²)

0.26

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 11 meas. best 8.64

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	IC50	8.64	8.64	2.3	1
Whole blood CHEMBL2367389	IC50	7.89	7.89	13.0	1
Matrilysin CHEMBL4073	IC50	6.0	6.0	1008.0	1
Neutrophil collagenase CHEMBL4588	IC50	6.0	6.0	1002.0	1
Stromelysin-1 CHEMBL283	IC50	5.99	5.99	1020.0	1
Interstitial collagenase CHEMBL332	IC50	5.97	5.97	1059.0	1
72 kDa type IV collagenase CHEMBL333	IC50	5.96	5.96	1088.0	1
Matrix metalloproteinase-14 CHEMBL3869	IC50	5.96	5.96	1085.0	1
Collagenase 3 CHEMBL280	IC50	5.95	5.95	1114.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	5.92	5.92	1210.0	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	5.92	5.92	1199.0	1

Parameter	Value	Units	Species
AUC	19726.0	ng.hr.mL-1	Rattus norvegicus
AUC	11776.0	ng.hr.mL-1	Rattus norvegicus
F	59.69	%	Rattus norvegicus
T1/2	1.09	hr	Rattus norvegicus
T1/2	3.81	hr	Rattus norvegicus
Tmax	0.33	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	IC50	=	2.3	nM	8.64	Inhibition of human catalytic domain of TACE assessed as inhibit the cleavage of...	-
Whole blood	IC50	=	13.0	nM	7.89	Antiinflammatory activity in human whole blood assessed as inhibition of LPS-ind...	-
Matrilysin	IC50	=	1008.0	nM	6.0	Inhibition of MMP7 (unknown origin) by fluorescence-based FRET assay	-
Neutrophil collagenase	IC50	=	1002.0	nM	6.0	Inhibition of MMP8 (unknown origin) by fluorescence-based FRET assay	-
Stromelysin-1	IC50	=	1020.0	nM	5.99	Inhibition of MMP3 (unknown origin) by fluorescence-based FRET assay	-
Interstitial collagenase	IC50	=	1059.0	nM	5.97	Inhibition of MMP1 (unknown origin) by fluorescence-based FRET assay	-
72 kDa type IV collagenase	IC50	=	1088.0	nM	5.96	Inhibition of MMP2 (unknown origin) by fluorescence-based FRET assay	-
Matrix metalloproteinase-14	IC50	=	1085.0	nM	5.96	Inhibition of MMP14 (unknown origin) by fluorescence-based FRET assay	-
Collagenase 3	IC50	=	1114.0	nM	5.95	Inhibition of MMP13 (unknown origin) by fluorescence-based FRET assay	-
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	1199.0	nM	5.92	Inhibition of ADAM10 (unknown origin) using fluorescent substrate by fluorescenc...	-
Matrix metalloproteinase-9	IC50	=	1210.0	nM	5.92	Inhibition of MMP9 (unknown origin) by fluorescence-based FRET assay	-

PubMed	DOI	Target Context	# Activities
-	10.1039/C0MD00261E	Rattus norvegicus	23
-	10.1039/C0MD00261E	Disintegrin and metalloproteinase domain-containing protein 17	10
-	10.1039/C0MD00261E	Whole blood	1
-	10.1039/C0MD00261E	Disintegrin and metalloproteinase domain-containing protein 10	1
-	10.1039/C0MD00261E	Interstitial collagenase	1
-	10.1039/C0MD00261E	72 kDa type IV collagenase	1
-	10.1039/C0MD00261E	Stromelysin-1	1
-	10.1039/C0MD00261E	Matrilysin	1
-	10.1039/C0MD00261E	Neutrophil collagenase	1
-	10.1039/C0MD00261E	Matrix metalloproteinase-9	1
-	10.1039/C0MD00261E	Collagenase 3	1
-	10.1039/C0MD00261E	Matrix metalloproteinase-14	1
-	10.1039/C0MD00261E	Mus musculus	1

Data from ChEMBL 36 via Core Engine