Compound Detail

CHEMBL522387

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CC(C)(C)c1cc(NC(=O)Nc2cccc3ccccc23)n(-c2cccc(N)c2)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL522387
Phase	Preclinical
Structure Type	MOL
InChI Key	HJWMLCDGRWWLAQ-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

399.5

MW (Da)

5.55

ALogP

HBA

HBD

85.0

PSA (Å²)

0.39

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula	C24H25N5O
MW	399.50
Aromatic Rings	4
Heavy Atoms	30
NP-Likeness	-1.74

Activity Summary

IC50 8 meas. best 7.16

Kd 5 meas. best 7.92

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Mitogen-activated protein kinase 14 CHEMBL260	Kd	7.92	7.92	12.0	3
Mitogen-activated protein kinase 9 CHEMBL4179	IC50	7.16	7.105	70.0	2
Mitogen-activated protein kinase 14 CHEMBL260	IC50	7.05	6.91	90.0	2
Discoidin domain-containing receptor 2 CHEMBL5122	Kd	6.75	6.75	178.0	1
Discoidin domain-containing receptor 2 CHEMBL5122	IC50	6.31	5.64	487.0	2
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	Kd	4.58	4.58	26000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	4.19	4.19	64100.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL3655	IC50	4.19	4.19	64100.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Mitogen-activated protein kinase 14	Kd	=	12.0	nM	7.92	Activity of human N-terminal His-tagged p38alpha expressed in Escherichia coli B...	19462975
Mitogen-activated protein kinase 14	Kd	=	12.0	nM	7.92	Binding affinity to p38alpha	19928858
Mitogen-activated protein kinase 14	Kd	=	12.0	nM	7.92	Binding affinity to p38alpha	19396179
Mitogen-activated protein kinase 9	IC50	=	70.0	nM	7.16	Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)...	19928858
Mitogen-activated protein kinase 14	IC50	=	90.0	nM	7.05	Inhibition of p38alpha active form expressed in Escherichia coli BL21(DE3) cells...	19928858
Mitogen-activated protein kinase 9	IC50	=	90.0	nM	7.05	Inhibition of JNK2 active form by HTRF assay	19928858
Mitogen-activated protein kinase 14	IC50	=	170.0	nM	6.77	Displacement of N,N'-(2,2'-(3,3'-disulfanediylbis(2,5-dioxopyrrolidine-3,1-diyl)...	19928858
Discoidin domain-containing receptor 2	Kd	=	178.0	nM	6.75	Binding affinity to human acrylodan-labeled N-terminal His-tagged DDR2 (558 to 8...	24754677
Discoidin domain-containing receptor 2	IC50	=	487.0	nM	6.31	Inhibition of wild type DDR2 (unknown origin) preincubated for 30 mins before su...	24754677
Discoidin domain-containing receptor 2	IC50	=	10800.0	nM	4.97	Inhibition of DDR2 T654M mutant (unknown origin) preincubated for 30 mins before...	24754677
Proto-oncogene tyrosine-protein kinase Src	Kd	=	26000.0	nM	4.58	Activity of wild type chicken N-terminal His-tagged cSrc expressed in Escherichi...	19462975
Proto-oncogene tyrosine-protein kinase Src	IC50	=	64100.0	nM	4.19	Inhibition of wild type chicken N-terminal His-tagged cSrc expressed in Escheric...	19462975
Proto-oncogene tyrosine-protein kinase Src	IC50	=	64100.0	nM	4.19	Inhibition of wild type cSrc	19396179

Literature References

PubMed	DOI	Target Context	# Activities
19928858	10.1021/jm901297e	Mitogen-activated protein kinase 14	3
24754677	10.1021/jm500167q	Discoidin domain-containing receptor 2	3
19462975	10.1021/jm9002928	Proto-oncogene tyrosine-protein kinase Src	2
19928858	10.1021/jm901297e	Mitogen-activated protein kinase 9	2
19396179	10.1038/nchembio.162	Proto-oncogene tyrosine-protein kinase Src	2
19462975	10.1021/jm9002928	Mitogen-activated protein kinase 14	1
19928858	10.1021/jm901297e	Discoidin domain-containing receptor 2	1
19928858	10.1021/jm901297e	Platelet-derived growth factor receptor alpha	1
19928858	10.1021/jm901297e	Proto-oncogene tyrosine-protein kinase receptor Ret	1
19396179	10.1038/nchembio.162	Mitogen-activated protein kinase 14	1

Data from ChEMBL 36 via Core Engine