Compound Detail

CHEMBL46440

MERIDIANIN D

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Nc1nccc(-c2c[nH]c3cc(Br)ccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL46440
Name	MERIDIANIN D
Phase	Preclinical
Structure Type	MOL
InChI Key	VBPYLWZBNRFLEM-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

289.1

MW (Da)

2.97

ALogP

HBA

HBD

67.6

PSA (Å²)

0.72

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	C12H9BrN4
MW	289.14
Aromatic Rings	3
Heavy Atoms	17
NP-Likeness	-0.36

Activity Summary

IC50 20 meas. best 6.92

EC50 1 meas. best 4.29

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Dual specificity protein kinase CLK1 CHEMBL4224	IC50	6.92	6.92	120.0	1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.1	5.76	800.0	2
cAMP-dependent protein kinase (PKA) CHEMBL2094138	IC50	6.0	6.0	1000.0	1
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	5.92	5.59	1200.0	2
Glycogen synthase kinase-3 beta CHEMBL262	IC50	5.6	5.6	2500.0	1
HEp-2 CHEMBL614735	IC50	5.14	5.14	7300.0	1
Glycogen synthase kinase-3 CHEMBL2366565	IC50	5.14	5.14	7200.0	1
Cyclin-dependent kinase 1/cyclin B CHEMBL2094127	IC50	4.89	4.89	13000.0	1
U-937 CHEMBL612794	IC50	4.77	4.77	16900.0	1
Mycolicibacterium smegmatis CHEMBL613088	IC50	4.67	4.67	21500.0	1
RD CHEMBL614144	IC50	4.66	4.66	21700.0	1
NON-PROTEIN TARGET CHEMBL3879801	IC50	4.47	4.47	33900.0	1
LMM3 cell line CHEMBL614095	IC50	4.47	4.47	33900.0	2
HT-29 CHEMBL384	IC50	4.44	4.44	36600.0	1
PTP CHEMBL614851	IC50	4.38	4.38	42000.0	1
Mycolicibacterium smegmatis CHEMBL613088	EC50	4.29	4.29	51000.0	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
Dual specificity protein kinase CLK1	IC50	=	120.0	nM	6.92	Inhibition of human recombinant GST-tagged CLK1 using GRSRSRSRSRSR as substrate	21623630
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	130.0	nM	6.89	Inhibition of rat recombinant GST-tagged DYRK1A using myelin protein as substrat...	21623630
Unchecked	IC50	=	800.0	nM	6.1	Inhibition of PKG (protein kinase G)	15026054
cAMP-dependent protein kinase (PKA)	IC50	=	1000.0	nM	6.0	Inhibition of PKA (protein kinase A)	15026054
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	1200.0	nM	5.92	Inhibition of human recombinant CDK5/p25 using Histone H1 and [gamma32]-ATP afte...	21623630
Glycogen synthase kinase-3 beta	IC50	=	2500.0	nM	5.6	Inhibition of glycogen synthase kinase-3 beta	15026054
Unchecked	IC50	=	3800.0	nM	5.42	Inhibition of pig brain CK1 delta/epsilon using RRKHAAIGpSAYSITA as substrate	21623630
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	5500.0	nM	5.26	Inhibition of human Cyclin-dependent kinase 5-p35nck5a	15026054
Glycogen synthase kinase-3	IC50	=	7200.0	nM	5.14	Inhibition of pig brain GSK-3alpha/beta using YRRAAVPPSPSLSRHSSPHQSpEDEEE as sub...	21623630
HEp-2	IC50	=	7300.0	nM	5.14	Inhibition of Hep-2 human larynx carcinoma cell proliferation	15026054
Cyclin-dependent kinase 1/cyclin B	IC50	=	13000.0	nM	4.89	Inhibition of cyclin-dependent kinase 1-cyclin B	15026054
U-937	IC50	=	16900.0	nM	4.77	Inhibition of U937 cell proliferation	15026054
Mycolicibacterium smegmatis	IC50	=	21500.0	nM	4.67	Antibiofilm activity against Mycobacterium smegmatis mc2 155 ATCC 700084 assesse...	33479607
RD	IC50	=	21700.0	nM	4.66	Inhibition of RD rhabdomyocarcinoma cell proliferation	15026054
LMM3 cell line	IC50	=	33900.0	nM	4.47	Inhibition of LMM3 cell proliferation (derived from the BALB/c transplantable ma...	15026054
NON-PROTEIN TARGET	IC50	=	33900.0	nM	4.47	Cytotoxicity against mouse LMM3 cells	9748381
LMM3 cell line	IC50	=	33900.0	nM	4.47	Cytotoxicity against mouse LMM3 cells	28412530
HT-29	IC50	=	36600.0	nM	4.44	Inhibition of HT-29 colon carcinoma cell proliferation	15026054
PTP	IC50	=	42000.0	nM	4.38	Inhibition of PTP foreskin fibroblast cell proliferation	15026054
Mycolicibacterium smegmatis	EC50	=	51000.0	nM	4.29	Antibiofilm activity against Mycobacterium smegmatis mc2 155 ATCC 700084 assesse...	33479607

Literature References

PubMed	DOI	Target Context	# Activities
33479607	10.1039/c9md00466a	Mycolicibacterium smegmatis	8
33479607	10.1039/c9md00466a	Erythrocyte	2
15026054	10.1016/j.bmcl.2004.01.050	U-937	1
21623630	10.1021/jm200464w	HT-22	1
21623630	10.1021/jm200464w	SH-SY5Y	1
21623630	10.1021/jm200464w	IMR-32	1
21623630	10.1021/jm200464w	MCF7	1
21623630	10.1021/jm200464w	PA-1	1
21623630	10.1021/jm200464w	PC-3	1
9748381	10.1021/np970493u	NON-PROTEIN TARGET	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	Glycogen synthase kinase-3 beta	1
15026054	10.1016/j.bmcl.2004.01.050	Unchecked	1
15026054	10.1016/j.bmcl.2004.01.050	cAMP-dependent protein kinase (PKA)	1

Data from ChEMBL 36 via Core Engine