Compound Detail

CHEMBL3098745

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Cc1cccc(NC(=O)c2ccc(C(F)(F)F)cc2C(=O)O)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL3098745
Phase	Preclinical
Structure Type	MOL
InChI Key	JWCUSQCZMQIBMR-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

324.3

MW (Da)

3.36

ALogP

HBA

HBD

79.3

PSA (Å²)

0.91

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 8 meas. best 6.66

Ki 4 meas. best 6.68

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Unchecked CHEMBL612545	Ki	6.68	6.68	210.0	2
Unchecked CHEMBL612545	IC50	6.66	6.66	220.0	2
Sortilin CHEMBL3091	IC50	6.58	6.335	260.0	6
Sortilin CHEMBL3091	Ki	6.37	6.37	429.0	2

Parameter	Value	Units	Species
CL	0.5	mL.min-1.kg-1	Rattus norvegicus
CL	6.667	mL.min-1.kg-1	Rattus norvegicus
Cmax	39628.69	nM	Rattus norvegicus
F	35.0	%	Rattus norvegicus
Fu	0.02	-	Rattus norvegicus
T1/2	1.2	hr	Rattus norvegicus

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	Ki	=	210.0	nM	6.68	mSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Unchecked	Ki	=	210.0	nM	6.68	mSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Unchecked	IC50	=	220.0	nM	6.66	mSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Unchecked	IC50	=	220.0	nM	6.66	mSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Sortilin	IC50	=	260.0	nM	6.58	Inhibition of Pro Part of ProNGF to hSortilin: The pro Sortilin assay was perfor...	-
Sortilin	IC50	=	316.23	nM	6.5	Displacement of [3H]-neurotensin from human His6-tagged sortilin pretreated for ...	28462834
Sortilin	IC50	=	330.0	nM	6.48	Displacement of [3H]-neurotensin from sortilin (unknown origin) incubated 30 min...	24355129
Sortilin	Ki	=	429.0	nM	6.37	hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Sortilin	Ki	=	429.0	nM	6.37	hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Sortilin	IC50	=	450.0	nM	6.35	hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Sortilin	IC50	=	450.0	nM	6.35	hSortilin Affinity Assay: The Sortilin assay was performed in total volume of 40...	-
Sortilin	IC50	=	1800.0	nM	5.75	Inhibition of hProgranulin to hSortilin: The progranulin Sortilin assay was perf...	-

PubMed	DOI	Target Context	# Activities
24355129	10.1016/j.bmcl.2013.11.046	Rattus norvegicus	6
-	10.6019/CHEMBL4808148	Histone deacetylase 6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
24355129	10.1016/j.bmcl.2013.11.046	Free fatty acid receptor 1	1
-	10.6019/CHEMBL4495564	Replicase polyprotein 1ab	1
-	10.21203/rs.3.rs-23951/v1	SARS-CoV-2	1
28462834	10.1016/j.bmcl.2017.02.028	ADMET	1
28462834	10.1016/j.bmcl.2017.02.028	Sortilin	1
24355129	10.1016/j.bmcl.2013.11.046	Sortilin	1
24355129	10.1016/j.bmcl.2013.11.046	Neurotensin receptor type 1	1
24355129	10.1016/j.bmcl.2013.11.046	Delta-type opioid receptor	1
24355129	10.1016/j.bmcl.2013.11.046	Peroxisome proliferator-activated receptor delta	1
24355129	10.1016/j.bmcl.2013.11.046	Prostaglandin E2 receptor EP1 subtype	1
24355129	10.1016/j.bmcl.2013.11.046	Type-1 angiotensin II receptor	1
24355129	10.1016/j.bmcl.2013.11.046	Endothelin-1 receptor	1
24355129	10.1016/j.bmcl.2013.11.046	Endothelin receptor type B	1
24355129	10.1016/j.bmcl.2013.11.046	Macrophage metalloelastase	1
24355129	10.1016/j.bmcl.2013.11.046	No relevant target	1
24355129	10.1016/j.bmcl.2013.11.046	Plasma	1

Data from ChEMBL 36 via Core Engine