Compound Detail

CHEMBL1230020

PLX-4720

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CCCS(=O)(=O)Nc1ccc(F)c(C(=O)c2c[nH]c3ncc(Cl)cc23)c1F

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1230020
Name	PLX-4720
Phase	Preclinical
Structure Type	MOL
InChI Key	YZDJQTHVDDOVHR-UHFFFAOYSA-N

330

Targets

731

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

413.8

MW (Da)

3.88

ALogP

HBA

HBD

91.9

PSA (Å²)

0.60

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C17H14ClF2N3O3S
MW	413.83
Aromatic Rings	3
Heavy Atoms	27
NP-Likeness	-1.64

Activity Summary

IC50 627 meas. best 8.19

Kd 101 meas. best 9.8

Ki 3 meas. best 8.59

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 5 CHEMBL4948	Kd	9.8	9.8	0.2	1
Calcium-dependent protein kinase 1 CHEMBL1908387	Kd	8.77	8.77	1.7	1
Serine/threonine-protein kinase B-raf CHEMBL5145	Ki	8.59	8.495	2.6	2
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	Ki	8.48	8.48	3.3	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	8.19	6.0756	6.5	9
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	7.89	6.7709	13.0	22
Unchecked CHEMBL612545	IC50	7.85	6.7429	14.0	7
Tyrosine-protein kinase Srms CHEMBL5703	Kd	7.68	7.68	21.0	1
Mast/stem cell growth factor receptor Kit CHEMBL1936	Kd	7.42	6.1067	38.0	6
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	7.39	7.39	41.0	1
Protein-tyrosine kinase 6 CHEMBL4601	Kd	7.32	7.32	48.0	1
Tyrosine-protein kinase Fgr CHEMBL4454	Kd	7.21	7.21	62.0	1
DU-4475 CHEMBL2366246	IC50	7.13	7.13	74.6	1
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	7.0	6.74	100.0	2
Protein-tyrosine kinase 6 CHEMBL4601	IC50	6.89	6.89	130.0	1
EOL1 CHEMBL614489	IC50	6.85	6.85	141.7	1
C32 CHEMBL1075401	IC50	6.82	6.82	151.3	1
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	Kd	6.77	6.77	170.0	1
Platelet-derived growth factor receptor alpha CHEMBL2007	Kd	6.72	6.72	190.0	1
Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2897	Kd	6.72	6.72	190.0	1
Serine/threonine-protein kinase Nek11 CHEMBL5638	Kd	6.72	6.72	190.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	Kd	6.7	5.7523	200.0	13
Platelet-derived growth factor receptor beta CHEMBL1913	Kd	6.7	6.7	200.0	1
M14 CHEMBL614317	IC50	6.66	6.66	217.6	1
CP50-MEL-B CHEMBL2366076	IC50	6.53	6.53	297.8	1
COLO 205 CHEMBL614561	IC50	6.51	6.51	310.0	1
A101D CHEMBL2366306	IC50	6.49	6.49	325.9	1
G-361 CHEMBL614036	IC50	6.46	6.46	346.4	1
HT-144 CHEMBL2366291	IC50	6.44	6.44	363.3	1
ACN CHEMBL2366195	IC50	6.42	6.42	384.8	1
COLO-829 CHEMBL2366275	IC50	6.41	6.09	389.7	2
MEL-HO CHEMBL1075500	IC50	6.38	6.38	411.8	1
SH-4 CHEMBL2366309	IC50	6.38	6.38	414.2	1
Receptor-interacting serine/threonine-protein kinase 2 CHEMBL5014	Kd	6.37	6.37	430.0	1
A-375 CHEMBL613859	IC50	6.3	6.2675	500.0	4
SK-MEL3 CHEMBL614920	IC50	6.29	6.29	515.7	1
Serine/threonine-protein kinase SIK1 CHEMBL6082	Kd	6.28	6.28	520.0	1
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	Kd	6.26	6.26	550.0	1
LIM domain kinase 2 CHEMBL5932	Kd	6.21	6.21	620.0	1
Pirin CHEMBL2010627	IC50	6.17	6.17	670.0	1
MMAC-SF CHEMBL2366196	IC50	6.16	6.16	686.1	1
Cyclin-dependent kinase 19 CHEMBL6002	Kd	6.16	6.16	700.0	1
BHT-101 CHEMBL1075398	IC50	6.15	6.15	707.0	1
K5 CHEMBL2366152	IC50	6.12	6.12	761.5	1
Serine/threonine-protein kinase RIO2 CHEMBL6000	Kd	6.11	6.11	770.0	1
BV-173 CHEMBL2366145	IC50	6.1	6.1	796.4	1
Ephrin type-B receptor 6 CHEMBL5836	Kd	6.07	6.07	860.0	1
RVH-421 CHEMBL1075567	IC50	6.06	6.06	868.0	1
HCC2218 CHEMBL2366221	IC50	6.06	6.06	878.4	1
WM-115 CHEMBL1075611	IC50	6.05	6.05	886.9	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 5	Kd	=	0.16	nM	9.8	Binding constant for MEK5 kinase domain	22037378
Calcium-dependent protein kinase 1	Kd	=	1.7	nM	8.77	Binding constant for PFCDPK1(P.falciparum) kinase domain	22037378
Serine/threonine-protein kinase B-raf	Ki	=	2.6	nM	8.59	Inhibition of B-Raf	22808911
RAF proto-oncogene serine/threonine-protein kinase	Ki	=	3.3	nM	8.48	Inhibition of C-Raf	22808911
Serine/threonine-protein kinase B-raf	Ki	=	4.0	nM	8.4	Inhibition of B-Raf V600E mutant	22808911
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	6.5	nM	8.19	Inhibition of C-Raf in presence of 100 uM ATP	22808911
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	6.7	nM	8.17	Inhibition of N-terminal GST tagged c-RAF-1 Y340D mutant (Q307 to F648 resides) ...	18287029
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	6.7	nM	8.17	Inhibition of N-terminal GST tagged c-RAF-1 Y341D mutant (Q307 to F648 resides) ...	18287029
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of B-Raf V600E mutant (unknown origin) by Alphascreen assay	32798788
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of wild-type B-Raf	22222036
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of B-Raf V600E mutant in presence of 100 uM ATP	22808911
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of N-terminal His-tagged BRAF V600E mutant (unknown origin) expressed...	29461827
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of recombinant human GST-tagged BRAF V600E mutant expressed in baculo...	30613326
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of BRAF (unknown origin)	32340792
Serine/threonine-protein kinase B-raf	IC50	=	13.0	nM	7.89	Inhibition of N-terminal 6His-tagged B-Raf V600E mutant (D448 to K723 residues) ...	18287029
Unchecked	IC50	=	14.0	nM	7.85	Inhibition of Raf-MEK-ERK pathway in human COLO 205 cells harboring B-Raf V600E ...	18287029
Tyrosine-protein kinase Srms	Kd	=	21.0	nM	7.68	Binding constant for SRMS kinase domain	22037378
Serine/threonine-protein kinase B-raf	IC50	=	25.0	nM	7.6	Inhibition of wild type B-RAF (unknown origin) expressed in Escherichia coli BL2...	36878151
Serine/threonine-protein kinase B-raf	IC50	=	37.0	nM	7.43	Inhibition of B-RAF V600E mutant (unknown origin) expressed in Escherichia coli ...	36878151
Mast/stem cell growth factor receptor Kit	Kd	=	38.0	nM	7.42	Binding constant for KIT(V559D) kinase domain	22037378

Literature References

PubMed	DOI	Target Context	# Activities
-	10.6019/CHEMBL4689842	HEK-293T	262
-	10.6019/CHEMBL4689842	Fibroblast	262
-	10.6019/CHEMBL4689842	U2OS	261
18287029	10.1073/pnas.0711741105	Unchecked	21
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
18287029	10.1073/pnas.0711741105	1205Lu	13
18287029	10.1073/pnas.0711741105	C8161	12
22037378	10.1038/nbt.1990	Epidermal growth factor receptor	12
22037378	10.1038/nbt.1990	Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform	10
26254279	10.18632/oncotarget.4214	Serine/threonine-protein kinase B-raf	9
26254279	10.18632/oncotarget.4214	RAF proto-oncogene serine/threonine-protein kinase	9
18287029	10.1073/pnas.0711741105	Serine/threonine-protein kinase B-raf	8
22037378	10.1038/nbt.1990	Mast/stem cell growth factor receptor Kit	8
22037378	10.1038/nbt.1990	Receptor-type tyrosine-protein kinase FLT3	7
22808911	10.1021/jm300613w	Serine/threonine-protein kinase B-raf	5
18287029	10.1073/pnas.0711741105	ADMET	4
31784187	10.1016/j.ejmech.2019.111885	Unchecked	4
18287029	10.1073/pnas.0711741105	COLO 205	4
-	10.6019/CHEMBL4495565	SARS-CoV-2	4
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4

Data from ChEMBL 36 via Core Engine