Compound Detail

CHEMBL4647857

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O=C(O)c1ccc(-c2nc3ccc(Br)cc3[nH]2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4647857
Phase	Preclinical
Structure Type	MOL
InChI Key	IXDAQRZFDJJFIZ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

317.1

MW (Da)

3.69

ALogP

HBA

HBD

66.0

PSA (Å²)

0.76

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 4 meas. best 4.57

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Matrix metalloproteinase-9 CHEMBL321	IC50	4.57	4.57	27000.0	1
72 kDa type IV collagenase CHEMBL333	IC50	4.5	4.5	31500.0	1
Neutrophil collagenase CHEMBL4588	IC50	4.46	4.46	35000.0	1
Collagenase 3 CHEMBL280	IC50	4.37	4.37	43000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Matrix metalloproteinase-9	IC50	=	27000.0	nM	4.57	Inhibition of recombinant human MMP9 catalytic domain (Phe107 to Pro449 residues...	31874775
72 kDa type IV collagenase	IC50	=	31500.0	nM	4.5	Inhibition of recombinant human MMP2 catalytic domain (Tyr110 to Asp452 residues...	31874775
Neutrophil collagenase	IC50	=	35000.0	nM	4.46	Inhibition of recombinant human MMP8 catalytic domain (Phe99 to Gln269 residues)...	31874775
Collagenase 3	IC50	=	43000.0	nM	4.37	Inhibition of recombinant human MMP13 catalytic domain (Tyr104 to Asn274 residue...	31874775

PubMed	DOI	Target Context	# Activities
31874775	10.1016/j.bmc.2019.115257	72 kDa type IV collagenase	1
31874775	10.1016/j.bmc.2019.115257	Neutrophil collagenase	1
31874775	10.1016/j.bmc.2019.115257	Matrix metalloproteinase-9	1
31874775	10.1016/j.bmc.2019.115257	Collagenase 3	1
31874775	10.1016/j.bmc.2019.115257	Unchecked	1

Data from ChEMBL 36 via Core Engine