Compound Detail

CHEMBL5081210

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COc1cccc(-c2nc3sccn3c2-c2ccnc(NCCCNS(=O)(=O)c3cccc(F)c3)n2)c1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5081210
Phase	Preclinical
Structure Type	MOL
InChI Key	PXCDKWAUSFFTCC-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

538.6

MW (Da)

4.45

ALogP

HBA

HBD

110.5

PSA (Å²)

0.25

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C25H23FN6O3S2
MW	538.63
Aromatic Rings	5
Heavy Atoms	37
NP-Likeness	-2.10

Activity Summary

IC50 15 meas. best 7.06

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.06	7.06	88.0	1
Mitogen-activated protein kinase 11 CHEMBL3961	IC50	7.02	7.02	95.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	IC50	6.99	6.635	102.0	2
RAF proto-oncogene serine/threonine-protein kinase CHEMBL1906	IC50	6.96	6.96	111.0	1
Mitogen-activated protein kinase 8 CHEMBL2276	IC50	6.44	6.44	360.0	1
Receptor-type tyrosine-protein kinase FLT3 CHEMBL1974	IC50	5.53	5.53	2980.0	1
Homeodomain-interacting protein kinase 1 CHEMBL5427	IC50	5.42	5.42	3840.0	1
BDNF/NT-3 growth factors receptor CHEMBL4898	IC50	5.12	5.12	7580.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.1	5.1	7980.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	IC50	4.95	4.95	11250.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	4.93	4.93	11800.0	1
Serine/threonine-protein kinase/endoribonuclease IRE1 CHEMBL1163101	IC50	4.8	4.8	15650.0	1
BJ CHEMBL614358	IC50	4.37	4.37	42320.0	1
L132 CHEMBL613999	IC50	4.31	4.31	49020.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	IC50	=	88.0	nM	7.06	Inhibition of MAPK14 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Mitogen-activated protein kinase 11	IC50	=	95.0	nM	7.02	Inhibition of MAPK11 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Serine/threonine-protein kinase B-raf	IC50	=	102.0	nM	6.99	Inhibition of human BRAF V600E mutant using myelin basic protein as substrate in...	33999621
RAF proto-oncogene serine/threonine-protein kinase	IC50	=	111.0	nM	6.96	Inhibition of human wild type CRAF using myelin basic protein as substrate in pr...	33999621
Mitogen-activated protein kinase 8	IC50	=	360.0	nM	6.44	Inhibition of MAPK8 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Serine/threonine-protein kinase B-raf	IC50	=	526.0	nM	6.28	Inhibition of human wild type BRAF using myelin basic protein as substrate in pr...	33999621
Receptor-type tyrosine-protein kinase FLT3	IC50	=	2980.0	nM	5.53	Inhibition of FLT3 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Homeodomain-interacting protein kinase 1	IC50	=	3840.0	nM	5.42	Inhibition of HIPK1 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
BDNF/NT-3 growth factors receptor	IC50	=	7580.0	nM	5.12	Inhibition of NTRK2 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Tyrosine-protein kinase ABL1	IC50	=	7980.0	nM	5.1	Inhibition of ABL1 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Mitogen-activated protein kinase kinase kinase 20	IC50	=	11250.0	nM	4.95	Inhibition of ZAK (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Fibroblast growth factor receptor 1	IC50	=	11800.0	nM	4.93	Inhibition of FGFR1 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
Serine/threonine-protein kinase/endoribonuclease IRE1	IC50	=	15650.0	nM	4.8	Inhibition of ERN1 (unknown origin) incubated for 1 hr by qPCR analysis	33999621
BJ	IC50	=	42320.0	nM	4.37	Cytotoxicity against human BJ cells assessed as cell growth inhibition incubated...	33999621
L132	IC50	=	49020.0	nM	4.31	Cytotoxicity against human L132 cells assessed as cell growth inhibition incubat...	33999621

Literature References

PubMed	DOI	Target Context	# Activities
33999621	10.1021/acs.jmedchem.1c00230	Serine/threonine-protein kinase B-raf	4
33999621	10.1021/acs.jmedchem.1c00230	RAF proto-oncogene serine/threonine-protein kinase	2
33999621	10.1021/acs.jmedchem.1c00230	Tyrosine-protein kinase ABL1	1
33999621	10.1021/acs.jmedchem.1c00230	Serine/threonine-protein kinase/endoribonuclease IRE1	1
33999621	10.1021/acs.jmedchem.1c00230	Fibroblast growth factor receptor 1	1
33999621	10.1021/acs.jmedchem.1c00230	Receptor-type tyrosine-protein kinase FLT3	1
33999621	10.1021/acs.jmedchem.1c00230	Homeodomain-interacting protein kinase 1	1
33999621	10.1021/acs.jmedchem.1c00230	Mitogen-activated protein kinase 8	1
33999621	10.1021/acs.jmedchem.1c00230	Mitogen-activated protein kinase 11	1
33999621	10.1021/acs.jmedchem.1c00230	Mitogen-activated protein kinase 14	1
33999621	10.1021/acs.jmedchem.1c00230	Mitogen-activated protein kinase kinase kinase 20	1
33999621	10.1021/acs.jmedchem.1c00230	BDNF/NT-3 growth factors receptor	1
33999621	10.1021/acs.jmedchem.1c00230	Panel leukemia (Carcinoma cell lines)	1
33999621	10.1021/acs.jmedchem.1c00230	NSCLC	1
33999621	10.1021/acs.jmedchem.1c00230	L132	1
33999621	10.1021/acs.jmedchem.1c00230	BJ	1

Data from ChEMBL 36 via Core Engine