Compound Detail

CHEMBL361708

HYMENIALDISINE

Enter ChEMBL ID:

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

NC1=NC(=O)/C(=C2\CCNC(=O)c3[nH]c(Br)cc32)N1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL361708
Name	HYMENIALDISINE
Phase	Preclinical
Structure Type	MOL
InChI Key	ATBAETXFFCOZOY-DAXSKMNVSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

324.1

MW (Da)

0.07

ALogP

HBA

HBD

112.4

PSA (Å²)

0.51

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	C11H10BrN5O2
MW	324.14
Aromatic Rings	1
Heavy Atoms	19
NP-Likeness	1.31

Activity Summary

IC50 76 meas. best 8.22

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
LoVo CHEMBL614721	IC50	8.22	7.185	6.0	2
Unchecked CHEMBL612545	IC50	8.22	6.9042	6.0	12
Mitogen-activated protein kinase 1 CHEMBL4040	IC50	8.22	7.3233	6.0	3
Dual specificity mitogen-activated protein kinase kinase 1 CHEMBL3587	IC50	8.22	7.3467	6.0	3
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK) CHEMBL2111351	IC50	8.22	8.22	6.0	1
Glycogen synthase kinase-3 beta CHEMBL3669	IC50	8.0	8.0	10.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	8.0	8.0	10.0	7
Cyclin-dependent kinase 1/cyclin B1 CHEMBL1907602	IC50	7.66	7.66	22.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	7.66	7.66	22.0	3
Glycogen synthase kinase 3 CHEMBL1781857	IC50	7.64	7.64	23.0	2
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	7.6	7.575	25.0	2
Cyclin-dependent kinase 5 CHEMBL4036	IC50	7.52	7.52	30.0	1
Casein kinase I CHEMBL2111458	IC50	7.46	7.46	35.0	1
Casein kinase I isoform delta CHEMBL2828	IC50	7.46	7.46	35.0	1
Cyclin-dependent kinase 2/cyclin E1 CHEMBL1907605	IC50	7.4	7.4	40.0	1
CDK1/Cyclin E CHEMBL3038468	IC50	7.4	7.4	40.0	1
Serine/threonine-protein kinase Chk2 CHEMBL2527	IC50	7.38	7.38	42.0	3
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	7.16	7.16	70.0	2
CDK3/Cyclin E CHEMBL3038471	IC50	7.0	7.0	100.0	1
Mitogen-activated protein kinase kinase kinase 5 CHEMBL5285	IC50	6.82	5.99	150.0	2
Mitogen-activated protein kinase 3 CHEMBL3385	IC50	6.33	6.33	470.0	1
Protein kinase C (PKC) CHEMBL2093867	IC50	6.3	6.3	500.0	1
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	6.22	6.22	600.0	1
Bos taurus CHEMBL613489	IC50	6.22	6.16	600.0	2
MONO-MAC-6 CHEMBL2366062	IC50	6.21	6.21	610.0	1
CDK6/cyclin D2 CHEMBL3301386	IC50	6.16	6.16	700.0	1
Protein kinase C alpha type CHEMBL299	IC50	6.16	6.16	700.0	1
Protein kinase C beta type CHEMBL3045	IC50	5.92	5.92	1200.0	1
THP-1 CHEMBL614245	IC50	5.87	5.7975	1360.0	4
Serine/threonine-protein kinase Chk1 CHEMBL4630	IC50	5.72	5.7133	1900.0	3
SW-620 CHEMBL612262	IC50	5.7	5.7	2000.0	1
Jurkat CHEMBL397	IC50	5.62	5.51	2410.0	2
KB 3-1 CHEMBL614590	IC50	5.51	5.51	3100.0	1
Tyrosine-protein kinase ABL1 CHEMBL1862	IC50	5.4	5.4	4000.0	1
Casein kinase II subunit alpha CHEMBL3629	IC50	5.16	5.16	7000.0	1
Casein kinase 2 CHEMBL3832943	IC50	5.16	5.16	7000.0	1
Proto-oncogene tyrosine-protein kinase Src CHEMBL267	IC50	5.16	5.16	7000.0	1
DNA topoisomerase 2-alpha CHEMBL1806	IC50	5.0	5.0	10000.0	1
DNA topoisomerase 1 CHEMBL1781	IC50	5.0	5.0	10000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Serine/threonine-protein kinase RAF and Dual specificity mitogen-activated protein kinase kinase 1 (Raf/MEK)	IC50	=	6.0	nM	8.22	Inhibition of kinase activity of Raf/MEK/ERK kinase cascade in ELISA	11784156
LoVo	IC50	=	6.0	nM	8.22	Inhibition of cell growth in human LoVo cells by SRB assay	36496202
Unchecked	IC50	=	6.0	nM	8.22	Inhibition of recombinant human MAPK expressed in Escherichia coli assessed as r...	36496202
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	6.0	nM	8.22	Inhibition of MEK1 (unknown origin)	33901899
Dual specificity mitogen-activated protein kinase kinase 1	IC50	=	6.0	nM	8.22	Inhibition of MEK1	18077363
Mitogen-activated protein kinase 1	IC50	=	6.0	nM	8.22	In vitro inhibitory concentration against human mitogen-activated protein kinase...	15261294
Mitogen-activated protein kinase 1	IC50	=	9.0	nM	8.05	Inhibition of Mitogen-activated protein kinase (MAPK)phosphorylation by activate...	11784156
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of GSK3-beta	15559249
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of recombinant recombinant rat GSK3beta using GS-1 peptide as substra...	33901899
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of rabbit muscle GSK3beta in presence of gamma32P-ATP	33901899
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of GSK3beta (unknown origin)	27689729
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Competitive inhibition of glycogen synthase kinase-3 beta (unknown origin) using...	26562543
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of GSK3beta (unknown origin) expressed in Sf9 cells using GS1 as subs...	-
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of GSK3beta in human ReNcell VM cells after 3 hrs by immunoblotting t...	22995819
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of human GSK3-beta	18929433
Unchecked	IC50	=	10.0	nM	8.0	Inhibition of GSK3	17399989
Glycogen synthase kinase-3 beta	IC50	=	10.0	nM	8.0	Inhibition of human glycogen synthase kinase-3 beta	14698171
Cyclin-dependent kinase 1/cyclin B	IC50	=	22.0	nM	7.66	Inhibition of CDK1/Cyclin B (unknown origin) in presence of gamma32P-ATP by scin...	33901899
Cyclin-dependent kinase 1/cyclin B1	IC50	=	22.0	nM	7.66	Inhibition of CDK1/cyclin B	22995819
Unchecked	IC50	=	22.0	nM	7.66	Inhibition of Cdk1/cyclin B	18077363

Literature References

PubMed	DOI	Target Context	# Activities
33901899	10.1016/j.ejmech.2021.113445	Unchecked	9
18077363	10.1073/pnas.0708800104	Unchecked	2
18524589	10.1016/j.bmcl.2008.05.040	Mitogen-activated protein kinase kinase kinase 5	2
33901899	10.1016/j.ejmech.2021.113445	THP-1	2
18077363	10.1073/pnas.0708800104	Serine/threonine-protein kinase 26	2
33901899	10.1016/j.ejmech.2021.113445	Bos taurus	2
18077363	10.1073/pnas.0708800104	Ribosomal protein S6 kinase alpha-3	2
36166733	10.1021/acs.jmedchem.2c00996	Glycogen synthase kinase 3	2
15214798	10.1021/jm040013d	THP-1	1
15261294	10.1016/j.bmcl.2004.05.079	Serine/threonine-protein kinase Chk1	1
15261294	10.1016/j.bmcl.2004.05.079	Protein kinase C beta type	1
36496202	10.1016/j.bmcl.2022.129102	THP-1	1
15261294	10.1016/j.bmcl.2004.05.079	Casein kinase I isoform delta	1
15214798	10.1021/jm040013d	NF-kappa-B-repressing factor	1
15214798	10.1021/jm040013d	CCRF-CEM	1
14698171	10.1016/j.bmcl.2003.10.062	Unchecked	1
14698171	10.1016/j.bmcl.2003.10.062	Glycogen synthase kinase-3 beta	1
14698171	10.1016/j.bmcl.2003.10.062	Cyclin-dependent kinase 1/cyclin B	1
11784156	10.1021/jm0102856	LoVo	1
11784156	10.1021/jm0102856	Mitogen-activated protein kinase 1	1

Data from ChEMBL 36 via Core Engine