Compound Detail

CHEMBL608154

Enter ChEMBL ID:

Free Research Context This compound will appear in recent viewed items on the research home for this browser.

COc1c(Cl)cc2c([nH]c3cnccc32)c1NC(=O)c1cccnc1C

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL608154
Phase	Preclinical
Structure Type	MOL
InChI Key	ZNOLRTPMNMPLHY-UHFFFAOYSA-N

Known Names

ML-120B

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

366.8

MW (Da)

4.33

ALogP

HBA

HBD

79.9

PSA (Å²)

0.57

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C19H15ClN4O2
MW	366.81
Aromatic Rings	4
Heavy Atoms	26
NP-Likeness	-0.79

Activity Summary

IC50 10 meas. best 7.35

Kd 8 meas. best 7.72

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	Kd	7.72	7.72	19.0	1
Inhibitor of nuclear factor kappa-B kinase subunit beta CHEMBL1991	IC50	7.35	5.685	45.0	8
Phosphatidylinositol 4-kinase beta CHEMBL3268	Kd	6.57	6.57	270.0	1
Non-receptor tyrosine-protein kinase TYK2 CHEMBL3553	Kd	6.3	6.3	500.0	1
Dual specificity protein kinase CLK1 CHEMBL4224	Kd	6.19	6.19	640.0	1
Inhibitor of nuclear factor kappa-B kinase subunit alpha CHEMBL3476	Kd	6.0	6.0	1000.0	1
Dual specificity protein kinase CLK4 CHEMBL4203	Kd	6.0	6.0	1000.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL2292	Kd	5.68	5.68	2100.0	1
Dual specificity protein kinase CLK2 CHEMBL4225	Kd	5.64	5.64	2300.0	1
ICOS-ICOSL CHEMBL5482971	IC50	4.99	4.95	10320.0	2

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Inhibitor of nuclear factor kappa-B kinase subunit beta	Kd	=	19.0	nM	7.72	Binding constant for IKK-beta kinase domain	22037378
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	45.0	nM	7.35	Inhibition of IKK-beta by tome resolved fluorescence assay	20044255
Phosphatidylinositol 4-kinase beta	Kd	=	270.0	nM	6.57	Binding constant for PIK4CB kinase domain	22037378
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	465.0	nM	6.33	Inhibition of IKKbeta (unknown origin)	30343954
Non-receptor tyrosine-protein kinase TYK2	Kd	=	500.0	nM	6.3	Binding constant for TYK2(JH2domain-pseudokinase) kinase domain	22037378
Dual specificity protein kinase CLK1	Kd	=	640.0	nM	6.19	Binding constant for CLK1 kinase domain	22037378
Dual specificity protein kinase CLK4	Kd	=	1000.0	nM	6.0	Binding constant for CLK4 kinase domain	22037378
Inhibitor of nuclear factor kappa-B kinase subunit alpha	Kd	=	1000.0	nM	6.0	Binding constant for IKK-alpha kinase domain	22037378
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	Kd	=	2100.0	nM	5.68	Binding constant for DYRK1A kinase domain	22037378
Dual specificity protein kinase CLK2	Kd	=	2300.0	nM	5.64	Binding constant for CLK2 kinase domain	22037378
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5000.0	nM	5.3	Inhibition of IKKB in human U-266 cells assessed as reduction of cell growth inc...	26254279
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5000.0	nM	5.3	Inhibition of IKKB in human bortezomib-resistant ANBL6 cells assessed as reducti...	26254279
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5000.0	nM	5.3	Inhibition of IKKB in human ANBL-6 cells assessed as reduction of cell growth in...	26254279
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5000.0	nM	5.3	Inhibition of IKKB in Melphalan Resistant human RPMI-8226 cells assessed as redu...	26254279
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5000.0	nM	5.3	Inhibition of IKKB in bortezomib Resistant human RPMI-8226 cells assessed as red...	26254279
Inhibitor of nuclear factor kappa-B kinase subunit beta	IC50	=	5000.0	nM	5.3	Inhibition of IKKB in human RPMI-8226 cells assessed as reduction of cell growth...	26254279
ICOS-ICOSL	IC50	=	10320.0	nM	4.99	Inhibition of ICOS (unknown origin)/C-terminal IgG1 FC region fused human ICOSL ...	37731692
ICOS-ICOSL	IC50	=	12240.0	nM	4.91	Inhibition of C-terminal IgG1 Fc region fused human ICOS extracellular domain (1...	37731692

Literature References

PubMed	DOI	Target Context	# Activities
22037378	10.1038/nbt.1990	Tyrosine-protein kinase ABL1	15
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	Inhibitor of nuclear factor kappa-B kinase subunit beta	9
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
22037378	10.1038/nbt.1990	Proto-oncogene tyrosine-protein kinase receptor Ret	4
37731692	10.1039/d3md00150d	ICOS-ICOSL	3
22037378	10.1038/nbt.1990	Hepatocyte growth factor receptor	3
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-1	2
22037378	10.1038/nbt.1990	Leucine-rich repeat serine/threonine-protein kinase 2	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-4	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-6	2
-	10.6019/CHEMBL4495565	SARS-CoV-2	2
22037378	10.1038/nbt.1990	Non-receptor tyrosine-protein kinase TYK2	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-2	2
22037378	10.1038/nbt.1990	Serine/threonine-protein kinase B-raf	2
22037378	10.1038/nbt.1990	Ribosomal protein S6 kinase alpha-5	2
22037378	10.1038/nbt.1990	Cyclin-dependent kinase 4	2
22037378	10.1038/nbt.1990	Fibroblast growth factor receptor 3	2

Data from ChEMBL 36 via Core Engine