Compound Detail

CHEMBL4798975

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NS(=O)(=O)c1ccc(-c2cnc3[nH]nc(C(=O)c4c(F)ccc(NS(=O)(=O)Cc5ccccc5)c4F)c3c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL4798975
Phase	Preclinical
Structure Type	MOL
InChI Key	OGNOHOPSWWOASA-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

583.6

MW (Da)

3.72

ALogP

HBA

HBD

165.0

PSA (Å²)

0.23

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Unknown
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C26H19F2N5O5S2
MW	583.60
Aromatic Rings	5
Heavy Atoms	40
NP-Likeness	-1.59

Activity Summary

Kd 6 meas. best 8.77

IC50 4 meas. best 6.84

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2897	Kd	8.77	8.77	1.7	1
Dual specificity mitogen-activated protein kinase kinase 4 CHEMBL2897	IC50	6.84	6.36	146.0	4
Mitogen-activated protein kinase 8 CHEMBL2276	Kd	6.68	6.68	210.0	1
Serine/threonine-protein kinase B-raf CHEMBL5145	Kd	6.35	6.35	450.0	1
Mitogen-activated protein kinase kinase kinase kinase 5 CHEMBL4852	Kd	5.96	5.96	1100.0	1
Dual specificity mitogen-activated protein kinase kinase 7 CHEMBL3530	Kd	5.3	5.3	5000.0	1
Mitogen-activated protein kinase kinase kinase 20 CHEMBL3886	Kd	5.3	5.3	5000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Dual specificity mitogen-activated protein kinase kinase 4	Kd	=	1.7	nM	8.77	Binding affinity to wild-type human partial length MKK4 (S84 to D399 residues) e...	33794385
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	146.0	nM	6.84	Inhibition of MKK4 (unknown origin) by PanQinase assay	33794385
Mitogen-activated protein kinase 8	Kd	=	210.0	nM	6.68	Binding affinity to wild-type human full length JNK1 (M1 to Q384 residues) expre...	33794385
Serine/threonine-protein kinase B-raf	Kd	=	450.0	nM	6.35	Binding affinity to wild-type human partial length BRAF (S429 to E741 residues) ...	33794385
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	500.0	nM	6.3	Inhibition of MEKK2- induced activation of MKK4/(unknown origin) using JNK1 as s...	-
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	500.0	nM	6.3	Inhibition of MKK4/(unknown origin) using JNK1 as substrate in presence of [gamm...	-
Dual specificity mitogen-activated protein kinase kinase 4	IC50	=	1000.0	nM	6.0	Inhibition of MEKK2 (unknown origin) using casein as substrate in presence of [g...	-
Mitogen-activated protein kinase kinase kinase kinase 5	Kd	=	1100.0	nM	5.96	Binding affinity to wild-type human partial length MAP4K5 (M1 to P297 residues) ...	33794385
Dual specificity mitogen-activated protein kinase kinase 7	Kd	=	5000.0	nM	5.3	Binding affinity to wild-type human full length MKK7 (M1 to R419 residues) expre...	33794385
Mitogen-activated protein kinase kinase kinase 20	Kd	=	5000.0	nM	5.3	Binding affinity to wild-type human partial length ZAK (M1 to L331 residues) exp...	33794385

Literature References

PubMed	DOI	Target Context	# Activities
33794385	10.1016/j.ejmech.2021.113371	Unchecked	5
33794385	10.1016/j.ejmech.2021.113371	Dual specificity mitogen-activated protein kinase kinase 4	4
33794385	10.1016/j.ejmech.2021.113371	Serine/threonine-protein kinase B-raf	2
33794385	10.1016/j.ejmech.2021.113371	Mitogen-activated protein kinase 8	2
33794385	10.1016/j.ejmech.2021.113371	Mitogen-activated protein kinase kinase kinase kinase 5	2
33794385	10.1016/j.ejmech.2021.113371	Dual specificity mitogen-activated protein kinase kinase 7	2
33794385	10.1016/j.ejmech.2021.113371	Mitogen-activated protein kinase kinase kinase 20	2
33794385	10.1016/j.ejmech.2021.113371	Aurora kinase B	1
33794385	10.1016/j.ejmech.2021.113371	NUAK family SNF1-like kinase 2	1

Data from ChEMBL 36 via Core Engine