Compound Detail

CHEMBL5571683

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COc1cc(OC)c(Cl)c(-c2ccc3nc(Nc4nc(Cl)ccc4[N+](=O)[O-])ncc3c2)c1Cl

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL5571683
Phase	Preclinical
Structure Type	MOL
InChI Key	IRKXKBMGTVDZAJ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

506.7

MW (Da)

6.32

ALogP

HBA

HBD

112.3

PSA (Å²)

0.18

QED

Ro5 Violations

Rot. Bonds

Availability	Unknown
Chirality	Unknown

First in Class Prodrug

EC50 5 meas. best 7.66

IC50 4 meas. best 8.92

Ki 1 meas. best 8.24

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Fibroblast growth factor receptor 4 CHEMBL3973	IC50	8.92	8.92	1.2	1
Fibroblast growth factor receptor 4 CHEMBL3973	Ki	8.24	8.24	5.7	1
Ribosomal protein S6 kinase beta-2 CHEMBL3111	IC50	7.74	7.74	18.2	1
Hep 3B2 CHEMBL4296437	EC50	7.66	7.66	22.0	1
Fibroblast growth factor receptor 4 CHEMBL3973	EC50	7.28	7.28	52.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	IC50	6.31	6.31	490.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	EC50	6.17	6.17	684.0	1
Fibroblast growth factor receptor 2 CHEMBL4142	EC50	5.89	5.89	1287.0	1
Fibroblast growth factor receptor 3 CHEMBL2742	EC50	5.85	5.85	1427.0	1
Fibroblast growth factor receptor 1 CHEMBL3650	IC50	5.36	5.36	4370.0	1

Parameter	Value	Units	Species
T1/2	139.0	hr	-

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Fibroblast growth factor receptor 4	IC50	=	1.2	nM	8.92	Inhibition of N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to 802 r...	38604131
Fibroblast growth factor receptor 4	Ki	=	5.7	nM	8.24	Binding affinity to N-terminal GST tagged cytoplasmic domain human FGFR4 (460 to...	38604131
Ribosomal protein S6 kinase beta-2	IC50	=	18.2	nM	7.74	Inhibition of human wild type S6K2 using RBER-CHKtide as substrate in presence o...	38604131
Hep 3B2	EC50	=	22.0	nM	7.66	Antiproliferative activity against human Hep3B cells measured after 4 days by Ce...	38604131
Fibroblast growth factor receptor 4	EC50	=	52.0	nM	7.28	Inhibition of full length nanoluc-fused FGFR4 transfected in HEK293T cells asses...	38604131
Fibroblast growth factor receptor 2	IC50	=	490.0	nM	6.31	Inhibition of human FGFR2 in presence of ATP by hotspot assay	38604131
Fibroblast growth factor receptor 1	EC50	=	684.0	nM	6.17	Inhibition of full length nanoluc-fused FGFR1 transfected in HEK293T cells asses...	38604131
Fibroblast growth factor receptor 2	EC50	=	1287.0	nM	5.89	Inhibition of full length nanoluc-fused FGFR2 transfected in HEK293T cells asses...	38604131
Fibroblast growth factor receptor 3	EC50	=	1427.0	nM	5.85	Inhibition of full length nanoluc-fused FGFR3 transfected in HEK293T cells asses...	38604131
Fibroblast growth factor receptor 1	IC50	=	4370.0	nM	5.36	Inhibition of human FGFR1 using poly[Glu:Tyr] (4:1) as substrate in presence of ...	38604131

PubMed	DOI	Target Context	# Activities
38604131	10.1021/acs.jmedchem.3c02483	Fibroblast growth factor receptor 4	7
38604131	10.1021/acs.jmedchem.3c02483	Fibroblast growth factor receptor 1	2
38604131	10.1021/acs.jmedchem.3c02483	Fibroblast growth factor receptor 2	2
38604131	10.1021/acs.jmedchem.3c02483	Fibroblast growth factor receptor 3	2
38604131	10.1021/acs.jmedchem.3c02483	Dual specificity protein kinase TTK	1
38604131	10.1021/acs.jmedchem.3c02483	ADMET	1
38604131	10.1021/acs.jmedchem.3c02483	Ribosomal protein S6 kinase beta-2	1
38604131	10.1021/acs.jmedchem.3c02483	MAP kinase-activated protein kinase 2	1
38604131	10.1021/acs.jmedchem.3c02483	MAP kinase-activated protein kinase 3	1
38604131	10.1021/acs.jmedchem.3c02483	Hep 3B2	1

Data from ChEMBL 36 via Core Engine