Compound Detail

CHEMBL257167

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NC(=O)Nc1sc(-c2ccc(F)cc2)cc1C(N)=O

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL257167
Phase	Preclinical
Structure Type	MOL
InChI Key	SAYGKHKXGCPTLX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

279.3

MW (Da)

2.14

ALogP

HBA

HBD

98.2

PSA (Å²)

0.80

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 7 meas. best 7.75

Kd 2 meas. best 7.66

Ki 1 meas. best 8.3

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Tyrosine-protein kinase JAK2 CHEMBL2971	Ki	8.3	8.3	5.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.75	7.7275	18.0	4
Tyrosine-protein kinase JAK2 CHEMBL2971	Kd	7.66	7.66	22.0	1
Unchecked CHEMBL612545	IC50	7.66	7.66	22.0	1
Interferon-induced, double-stranded RNA-activated protein kinase CHEMBL5785	IC50	6.6	6.6	250.0	1
Histone deacetylase 6 CHEMBL1865	IC50	5.71	5.71	1967.0	1
Venus kinase receptor 2 CHEMBL5169215	Kd	4.8	4.8	16000.0	1

Parameter	Value	Units	Species
CL	3.0	mL.min-1.g-1	Homo sapiens

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Tyrosine-protein kinase JAK2	Ki	=	5.0	nM	8.3	Inhibition of JAK2	19035792
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	18.0	nM	7.75	Inhibition of IKK beta at 300 uM by K-ELISA	18088098
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	18.0	nM	7.75	Inhibition of IKK-beta by TR-FRET assay	19285872
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	19.5	nM	7.71	Inhibition of IKK-beta	19035792
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	19.95	nM	7.7	Inhibition of IKK-beta	21429745
Unchecked	IC50	=	22.0	nM	7.66	Inhibition of LPS-indued NF-kappaB activation in mouse RAW264.7 cells preincubat...	33939429
Tyrosine-protein kinase JAK2	Kd	=	22.0	nM	7.66	Binding affinity to human JAK2	19035792
Interferon-induced, double-stranded RNA-activated protein kinase	IC50	=	250.0	nM	6.6	Inhibition of human recombinant PKR autophosphorylation using poly[I:C] after 10...	21632247
Histone deacetylase 6	IC50	=	1967.0	nM	5.71	Determination of IC50 values for inhibition of enzymatic assay of human HDAC6 wi...	-
Venus kinase receptor 2	Kd	=	16000.0	nM	4.8	Binding affinity to Schistosoma mansoni N-terminal His6-tagged full-length VKR2 ...	36385939

PubMed	DOI	Target Context	# Activities
19035792	10.1021/jm8011036	Unchecked	8
23398362	10.1042/bj20121418	Serine/threonine-protein kinase mTOR	4
-	10.6019/CHEMBL4808148	Histone deacetylase 6	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase HCK	4
23398362	10.1042/bj20121418	Tyrosine-protein kinase Lck	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
23398362	10.1042/bj20121418	Insulin receptor	4
23398362	10.1042/bj20121418	cGMP-dependent protein kinase 1	4
23398362	10.1042/bj20121418	Protein kinase C beta type	4
23398362	10.1042/bj20121418	Insulin-like growth factor 1 receptor	4
23398362	10.1042/bj20121418	Cyclin-dependent kinase 5/CDK5 activator 1	4
19035792	10.1021/jm8011036	Tyrosine-protein kinase JAK2	3
22533790	10.1021/jm3003922	ADMET	3
23398362	10.1042/bj20121418	Ephrin type-A receptor 4	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase ABL2	2
23398362	10.1042/bj20121418	Death-associated protein kinase 1	2
23398362	10.1042/bj20121418	Tyrosine-protein kinase Fyn	2
23398362	10.1042/bj20121418	Calcium/calmodulin-dependent protein kinase type 1D	2
23398362	10.1042/bj20121418	Fibroblast growth factor receptor 3	2
23398362	10.1042/bj20121418	Ephrin type-A receptor 5	2

Data from ChEMBL 36 via Core Engine