Compound Detail

CHEMBL405665

MERIOLIN 1

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Nc1nccc(-c2c[nH]c3ncccc23)n1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL405665
Name	MERIOLIN 1
Phase	Preclinical
Structure Type	MOL
InChI Key	HQHSJJZIICGOIX-UHFFFAOYSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

Molecular Properties

211.2

MW (Da)

1.60

ALogP

HBA

HBD

80.5

PSA (Å²)

0.64

QED

Ro5 Violations

Rot. Bonds

Drug Information

Molecule Type	Small molecule
Availability	Unknown
Chirality	Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula	C11H9N5
MW	211.23
Aromatic Rings	3
Heavy Atoms	16
NP-Likeness	-0.81

Activity Summary

IC50 34 meas. best 7.58

Target Activity Profile

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
CDK9/cyclin T1 CHEMBL2111389	IC50	7.58	7.56	26.0	3
Cyclin-dependent kinase 2/cyclin A CHEMBL2094128	IC50	7.05	7.05	90.0	1
CDK2/Cyclin A2 CHEMBL3038469	IC50	7.05	7.05	90.0	2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A CHEMBL5508	IC50	6.89	6.89	130.0	1
Unchecked CHEMBL612545	IC50	6.7	5.78	200.0	7
Cyclin-dependent kinase 5/CDK5 activator 1 CHEMBL1907600	IC50	6.29	6.29	510.0	2
SH-SY5Y CHEMBL614910	IC50	6.17	6.17	670.0	1
KMS-11 CHEMBL4296454	IC50	5.9	5.9	1270.0	1
GBM CHEMBL614570	IC50	5.86	5.86	1380.0	1
LS174T CHEMBL614097	IC50	5.82	5.82	1500.0	1
HCT-116 CHEMBL394	IC50	5.75	5.75	1800.0	1
HEK293 CHEMBL614818	IC50	5.66	5.66	2200.0	1
4T1 CHEMBL612589	IC50	5.6	5.6	2500.0	1
Ramos CHEMBL614629	IC50	5.43	5.375	3730.0	2
3-phosphoinositide-dependent protein kinase 1 CHEMBL2534	IC50	5.23	5.23	5900.0	2
MDA-MB-231 CHEMBL400	IC50	5.22	5.22	6000.0	1
MCF7 CHEMBL387	IC50	5.22	5.22	6000.0	1
BT-549 CHEMBL614072	IC50	5.16	5.16	7000.0	1
T47D CHEMBL614361	IC50	5.1	5.1	8000.0	1
Cyclin-dependent kinase 2 CHEMBL301	IC50	5.0	5.0	10000.0	1
Cyclin-dependent kinase 9 CHEMBL3116	IC50	5.0	5.0	10000.0	1
MDA-MB-468 CHEMBL614335	IC50	4.89	4.89	13000.0	1

Pharmacokinetic Data

Parameter	Value	Units	Species
AUC	46.2	ng.hr.mL-1	Mus musculus
AUC	46.9	ng.hr.mL-1	Mus musculus
CL	896.67	mL.min-1.kg-1	Mus musculus
T1/2	0.47	hr	Mus musculus
Vd	36.45	L.kg-1	Mus musculus

Activity Data Samples

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
CDK9/cyclin T1	IC50	=	26.0	nM	7.58	Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus infected ...	27171036
CDK9/cyclin T1	IC50	=	26.0	nM	7.58	Inhibition of human recombinant CDK9/cyclin T expressed in insect cells	18232649
CDK9/cyclin T1	IC50	=	30.0	nM	7.52	Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as su...	29144137
Cyclin-dependent kinase 2/cyclin A	IC50	=	90.0	nM	7.05	Inhibition of human recombinant CDK2/cyclin A expressed in insect cells	18232649
CDK2/Cyclin A2	IC50	=	90.0	nM	7.05	Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba...	27171036
CDK2/Cyclin A2	IC50	=	90.0	nM	7.05	Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after...	29144137
Dual specificity tyrosine-phosphorylation-regulated kinase 1A	IC50	=	130.0	nM	6.89	Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli	18232649
Unchecked	IC50	=	200.0	nM	6.7	Inhibition of pig CK1delta/CK1epsilon	18232649
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	510.0	nM	6.29	Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli	18232649
Cyclin-dependent kinase 5/CDK5 activator 1	IC50	=	510.0	nM	6.29	Inhibition of human recombinant CDK5/p25 expressed in baculovirus infected Sf9 i...	27171036
Unchecked	IC50	=	630.0	nM	6.2	Inhibition of pig GSK-3-alpha/GSK-3beta	18232649
SH-SY5Y	IC50	=	670.0	nM	6.17	Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay	18232649
Unchecked	IC50	=	780.0	nM	6.11	Inhibition of starfish oocyte CDK1/cyclin B	18232649
Unchecked	IC50	=	780.0	nM	6.11	Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P...	27171036
KMS-11	IC50	=	1270.0	nM	5.9	Survival of human KMS11 cells after 48 hrs by neutral red reduction assay	18232649
GBM	IC50	=	1380.0	nM	5.86	Survival of human GBM cells after 48 hrs by neutral red reduction assay	18232649
LS174T	IC50	=	1500.0	nM	5.82	Survival of human LS174T cells after 48 hrs by MTS reduction assay	18232649
HCT-116	IC50	=	1800.0	nM	5.75	Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay	29144137
HEK293	IC50	=	2200.0	nM	5.66	Survival of human HEK293 cells after 48 hrs by MTS reduction assay	18232649
4T1	IC50	=	2500.0	nM	5.6	Antiproliferative activity against mouse 4T1 cells after 24 hrs by MTT assay	29144137

Literature References

PubMed	DOI	Target Context	# Activities
31248707	10.1016/j.bmc.2019.06.029	Ramos	6
29144137	10.1021/acs.jmedchem.7b00663	Mus musculus	6
29144137	10.1021/acs.jmedchem.7b00663	Plasma	6
29144137	10.1021/acs.jmedchem.7b00663	No relevant target	4
31248707	10.1016/j.bmc.2019.06.029	Unchecked	4
27217002	10.1016/j.bmcl.2016.05.005	3-phosphoinositide-dependent protein kinase 1	4
18232649	10.1021/jm700940h	Cyclin-dependent kinase	3
27217002	10.1016/j.bmcl.2016.05.005	Mitogen-activated protein kinase 1	3
18232649	10.1021/jm700940h	Unchecked	3
29144137	10.1021/acs.jmedchem.7b00663	Unchecked	2
27217002	10.1016/j.bmcl.2016.05.005	Ribosomal protein S6 kinase alpha-1	2
18232649	10.1021/jm700940h	LS174T	1
18232649	10.1021/jm700940h	GBM	1
27217002	10.1016/j.bmcl.2016.05.005	Aurora kinase B	1
18232649	10.1021/jm700940h	SH-SY5Y	1
27217002	10.1016/j.bmcl.2016.05.005	CDK2/Cyclin A2	1
18232649	10.1021/jm700940h	Dual specificity tyrosine-phosphorylation-regulated kinase 1A	1
18232649	10.1021/jm700940h	Cyclin-dependent kinase 5/CDK5 activator 1	1
27217002	10.1016/j.bmcl.2016.05.005	Tyrosine-protein kinase BTK	1
38232464	10.1016/j.ejmech.2024.116126	Cyclin-dependent kinase 9	1

Data from ChEMBL 36 via Core Engine