Compound Detail

CHEMBL1760318

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CO[C@H](C[C@H](CCCCNCc1ccc(F)cc1)C(=O)NO)c1ccc(F)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1760318
Phase	Preclinical
Structure Type	MOL
InChI Key	SZPWYHRMRFNOHH-GHTZIAJQSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

406.5

MW (Da)

4.12

ALogP

HBA

HBD

70.6

PSA (Å²)

0.28

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

Ki 5 meas. best 9.24

IC50 2 meas. best 5.9

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Lethal factor CHEMBL4372	Ki	9.24	9.24	0.6	2
Cytochrome P450 2D6 CHEMBL289	IC50	5.9	5.9	1260.0	1
Voltage-gated inwardly rectifying potassium channel KCNH2 CHEMBL240	IC50	5.7	5.7	2000.0	1
Macrophage metalloelastase CHEMBL4393	Ki	5.64	5.64	2300.0	1
Matrix metalloproteinase-9 CHEMBL321	Ki	4.68	4.68	21000.0	1
Interstitial collagenase CHEMBL332	Ki	4.48	4.48	33000.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Lethal factor	Ki	=	0.58	nM	9.24	Inhibition of Bacillus anthracis lethal factor assessed as proteolysis using MCA...	21334206
Lethal factor	Ki	=	0.58	nM	9.24	Inhibition of N-terminal 6-histine tagged Bacillus anthracis LF 263-C terminal c...	22342144
Cytochrome P450 2D6	IC50	=	1260.0	nM	5.9	Inhibition of CYP2D6	22342144
Voltage-gated inwardly rectifying potassium channel KCNH2	IC50	=	2000.0	nM	5.7	Inhibition of human ERG by fluorescence polarization assay	22342144
Macrophage metalloelastase	Ki	=	2300.0	nM	5.64	Inhibition of MMP-12 using OmniMMP as substrate	22342144
Matrix metalloproteinase-9	Ki	=	21000.0	nM	4.68	Inhibition of MMP-9 using OmniMMP as substrate	22342144
Interstitial collagenase	Ki	=	33000.0	nM	4.48	Inhibition of MMP-1 using OmniMMP as substrate	22342144

PubMed	DOI	Target Context	# Activities
22342144	10.1016/j.bmcl.2012.01.095	Rattus norvegicus	4
21334206	10.1016/j.bmcl.2011.02.010	Rattus norvegicus	3
22342144	10.1016/j.bmcl.2012.01.095	ADMET	2
22342144	10.1016/j.bmcl.2012.01.095	Unchecked	1
21334206	10.1016/j.bmcl.2011.02.010	Lethal factor	1
22342144	10.1016/j.bmcl.2012.01.095	Lethal factor	1
22342144	10.1016/j.bmcl.2012.01.095	RAW264.7	1
22342144	10.1016/j.bmcl.2012.01.095	Interstitial collagenase	1
22342144	10.1016/j.bmcl.2012.01.095	Stromelysin-1	1
22342144	10.1016/j.bmcl.2012.01.095	Matrix metalloproteinase-9	1
22342144	10.1016/j.bmcl.2012.01.095	Macrophage metalloelastase	1
22342144	10.1016/j.bmcl.2012.01.095	Matrix metalloproteinase-14	1
22342144	10.1016/j.bmcl.2012.01.095	Cytochrome P450 2D6	1
22342144	10.1016/j.bmcl.2012.01.095	Voltage-gated inwardly rectifying potassium channel KCNH2	1
22342144	10.1016/j.bmcl.2012.01.095	No relevant target	1
22342144	10.1016/j.bmcl.2012.01.095	Liver microsomes	1
22342144	10.1016/j.bmcl.2012.01.095	Plasma	1

Data from ChEMBL 36 via Core Engine