Compound Detail

CHEMBL296682

MERIDIANIN E

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Nc1nccc(-c2c[nH]c3c(Br)ccc(O)c23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL296682
Name	MERIDIANIN E
Phase	Preclinical
Structure Type	MOL
InChI Key	USBKPWRTJAXTBS-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

305.1

MW (Da)

2.68

ALogP

HBA

HBD

87.8

PSA (Å²)

0.64

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	C12H9BrN4O
MW	305.13
Aromatic Rings	3
Heavy Atoms	18
NP-Likeness	0.33

Activity Summary

IC50 29 meas. best 7.05

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	7.05	7.05	90.0	1
Unchecked CHEMBL612545	IC50	7.05	6.3975	90.0	4
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.82	6.82	150.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	6.75	6.75	180.0	1
Glycogen synthase kinase-3 alpha CHEMBL2850	IC50	6.05	6.05	900.0	1
c-Jun N-terminal kinase, JNK CHEMBL2096667	IC50	6.0	6.0	1000.0	1
HEp-2 CHEMBL614735	IC50	5.96	5.96	1100.0	1
Protein kinase C delta type CHEMBL2996	IC50	5.92	5.92	1200.0	1
Protein kinase C alpha type CHEMBL299	IC50	5.89	5.89	1300.0	1
Protein kinase C eta type CHEMBL3616	IC50	5.89	5.89	1300.0	1
Protein kinase C beta type CHEMBL3045	IC50	5.82	5.76	1500.0	2
Cyclin-dependent kinase 2/cyclin E CHEMBL2094126	IC50	5.75	5.75	1800.0	1
Protein kinase C gamma type CHEMBL2938	IC50	5.7	5.7	2000.0	1
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.6	5.6	2500.0	2
Cyclin-dependent kinase 4/cyclin D1 CHEMBL1907601	IC50	5.52	5.52	3000.0	1
Protein kinase C epsilon type CHEMBL3582	IC50	5.4	5.4	4000.0	1
Protein kinase C zeta type CHEMBL3438	IC50	5.4	5.4	4000.0	1
U-937 CHEMBL612794	IC50	5.01	5.01	9800.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.96	4.96	11100.0	1
LMM3 cell line CHEMBL614095	IC50	4.96	4.96	11100.0	2
PTP CHEMBL614851	IC50	4.66	4.66	22000.0	1
Insulin receptor CHEMBL1981	IC50	4.1	4.1	80000.0	1
Casein kinase I CHEMBL2111458	IC50	4.0	4.0	100000.0	1

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Unchecked	IC50	=	90.0	nM	7.05	Inhibition of cAMP dependent protein kinase (PKA)	15026054
cAMP-dependent protein kinase (PKA)	IC50	=	90.0	nM	7.05	Inhibition of PKA (protein kinase A)	15026054
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	150.0	nM	6.82	Inhibition of human Cyclin-dependent kinase 5-p35nck5a	15026054
Cyclin-dependent kinase 1/cyclin B	IC50	=	180.0	nM	6.75	Inhibition of cyclin-dependent kinase 1-cyclin B	15026054
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of PKG (protein kinase G)	15026054
Unchecked	IC50	=	600.0	nM	6.22	Inhibition of cGMP-dependent protein kinase (PKG)	15026054
Unchecked	IC50	=	800.0	nM	6.1	Inhibition of Cyclin-dependent kinase 1-cyclin A	15026054
Glycogen synthase kinase-3 alpha	IC50	=	900.0	nM	6.05	Inhibition of glycogen synthase kinase-3 alpha	15026054
c-Jun N-terminal kinase, JNK	IC50	=	1000.0	nM	6.0	Inhibition of c-Jun N-terminal kinase	15026054
HEp-2	IC50	=	1100.0	nM	5.96	Inhibition of Hep-2 human larynx carcinoma cell proliferation	15026054
Protein kinase C delta type	IC50	=	1200.0	nM	5.92	Inhibition of Protein kinase C delta subunit	15026054
Protein kinase C alpha type	IC50	=	1300.0	nM	5.89	Inhibition of Protein kinase C alpha	15026054
Protein kinase C eta type	IC50	=	1300.0	nM	5.89	Inhibition of Protein kinase C eta	15026054
Protein kinase C beta type	IC50	=	1500.0	nM	5.82	Inhibition of Protein kinase C beta	15026054
Cyclin-dependent kinase 2/cyclin E	IC50	=	1800.0	nM	5.75	Inhibition of Cyclin-dependent kinase 2-cyclin E	15026054
Protein kinase C beta type	IC50	=	2000.0	nM	5.7	Inhibition of Protein kinase C beta	15026054
Protein kinase C gamma type	IC50	=	2000.0	nM	5.7	Inhibition of Protein kinase C gamma	15026054
Glycogen synthase kinase-3 beta	IC50	=	2500.0	nM	5.6	Inhibition of glycogen synthase kinase-3 beta	15026054
Glycogen synthase kinase-3 beta	IC50	=	2500.0	nM	5.6	Inhibition of glycogen synthase kinase-3 beta	15026054
Cyclin-dependent kinase 4/cyclin D1	IC50	=	3000.0	nM	5.52	Inhibition of Cyclin-dependent kinase 4-cyclin D1	15026054

Literature References

PubMed	DOI	Target Context	# Activities
15026054	10.1016/j.bmcl.2004.01.050	Unchecked	5
15026054	10.1016/j.bmcl.2004.01.050	Protein kinase C beta type	2
15026054	10.1016/j.bmcl.2004.01.050	Glycogen synthase kinase-3 beta	2
15026054	10.1016/j.bmcl.2004.01.050	U-937	1
28412530	10.1016/j.ejmech.2017.04.003	LMM3 cell line	1
15026054	10.1016/j.bmcl.2004.01.050	Casein kinase II	1
15026054	10.1016/j.bmcl.2004.01.050	c-Jun N-terminal kinase, JNK	1
15026054	10.1016/j.bmcl.2004.01.050	RAF proto-oncogene serine/threonine-protein kinase	1
15026054	10.1016/j.bmcl.2004.01.050	Mitogen-activated protein kinase 1	1
15026054	10.1016/j.bmcl.2004.01.050	Mitogen-activated protein kinase 3	1
15026054	10.1016/j.bmcl.2004.01.050	Cyclin-dependent kinase 4/cyclin D1	1
15026054	10.1016/j.bmcl.2004.01.050	Cyclin-dependent kinase 2/cyclin E	1
15026054	10.1016/j.bmcl.2004.01.050	LMM3 cell line	1
15026054	10.1016/j.bmcl.2004.01.050	Cyclin-dependent kinase 1/cyclin B	1
15026054	10.1016/j.bmcl.2004.01.050	RD	1
15026054	10.1016/j.bmcl.2004.01.050	HT-29	1
15026054	10.1016/j.bmcl.2004.01.050	HEp-2	1
15026054	10.1016/j.bmcl.2004.01.050	PTP	1
15026054	10.1016/j.bmcl.2004.01.050	Casein kinase I	1
15026054	10.1016/j.bmcl.2004.01.050	cAMP-dependent protein kinase (PKA)	1

Data from ChEMBL 36 via Core Engine