Compound Detail

CHEMBL1287851

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COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3cccnc3)NC(=O)NC1=O)C2

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1287851
Phase	Preclinical
Structure Type	MOL
InChI Key	FYZPCUXRTDXRBF-HXUWFJFHSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

376.4

MW (Da)

0.68

ALogP

HBA

HBD

100.6

PSA (Å²)

0.61

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 6 meas. best 7.66

Ki 1 meas. best 9.21

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Disintegrin and metalloproteinase domain-containing protein 17 CHEMBL3706	Ki	9.21	9.21	0.6	1
Disintegrin and metalloproteinase domain-containing protein 10 CHEMBL5028	IC50	7.66	7.66	22.0	1
72 kDa type IV collagenase CHEMBL333	IC50	6.37	6.37	431.0	1
Matrix metalloproteinase-9 CHEMBL321	IC50	6.0	6.0	1010.0	1
Collagenase 3 CHEMBL280	IC50	5.54	5.54	2920.0	1
Interstitial collagenase CHEMBL332	IC50	5.28	5.28	5200.0	1
Stromelysin-1 CHEMBL283	IC50	5.24	5.24	5800.0	1

Parameter	Value	Units	Species
AUC	2747.5	ng.hr.mL-1	Rattus norvegicus
AUC	1505.48	ng.hr.mL-1	Rattus norvegicus
AUC	489.28	ng.hr.mL-1	Canis lupus familiaris
AUC	414.01	ng.hr.mL-1	Canis lupus familiaris
AUC	1430.21	ng.hr.mL-1	Macaca mulatta
AUC	978.56	ng.hr.mL-1	Macaca mulatta
CL	316.67	mL.min-1.kg-1	Rattus norvegicus
CL	316.67	mL.min-1.kg-1	Canis lupus familiaris
CL	216.67	mL.min-1.kg-1	Macaca mulatta
F	15.0	%	Rattus norvegicus
F	9.0	%	Canis lupus familiaris
F	23.0	%	Macaca mulatta
T1/2	2.2	hr	Rattus norvegicus
T1/2	0.9	hr	Canis lupus familiaris
T1/2	2.4	hr	Macaca mulatta
Tmax	2.2	hr	Rattus norvegicus
Tmax	0.1	hr	Canis lupus familiaris
Tmax	1.2	hr	Macaca mulatta

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Disintegrin and metalloproteinase domain-containing protein 17	Ki	=	0.62	nM	9.21	Inhibition of TACE	21106451
Disintegrin and metalloproteinase domain-containing protein 10	IC50	=	22.0	nM	7.66	Inhibition of ADAM10	21106451
72 kDa type IV collagenase	IC50	=	431.0	nM	6.37	Inhibition of MMP2	21106451
Matrix metalloproteinase-9	IC50	=	1010.0	nM	6.0	Inhibition of MMP9	21106451
Collagenase 3	IC50	=	2920.0	nM	5.54	Inhibition of MMP13	21106451
Interstitial collagenase	IC50	=	5200.0	nM	5.28	Inhibition of MMP1	21106451
Stromelysin-1	IC50	=	5800.0	nM	5.24	Inhibition of MMP3	21106451

PubMed	DOI	Target Context	# Activities
21106451	10.1016/j.bmcl.2010.10.081	Rattus norvegicus	6
21106451	10.1016/j.bmcl.2010.10.081	Canis familiaris	6
21106451	10.1016/j.bmcl.2010.10.081	Rhesus monkey	6
21106451	10.1016/j.bmcl.2010.10.081	Disintegrin and metalloproteinase domain-containing protein 17	1
21106451	10.1016/j.bmcl.2010.10.081	Blood	1
21106451	10.1016/j.bmcl.2010.10.081	Interstitial collagenase	1
21106451	10.1016/j.bmcl.2010.10.081	72 kDa type IV collagenase	1
21106451	10.1016/j.bmcl.2010.10.081	Stromelysin-1	1
21106451	10.1016/j.bmcl.2010.10.081	Matrilysin	1
21106451	10.1016/j.bmcl.2010.10.081	Matrix metalloproteinase-9	1
21106451	10.1016/j.bmcl.2010.10.081	Collagenase 3	1
21106451	10.1016/j.bmcl.2010.10.081	Disintegrin and metalloproteinase domain-containing protein 10	1
28558971	10.1016/j.bmcl.2017.05.062	ADMET	1

Data from ChEMBL 36 via Core Engine