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Compound Detail

CHEMBL270686

MERIOLIN 3
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COc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270686
Name MERIOLIN 3
Phase Preclinical
Structure Type MOL
InChI Key GGEWEQJWGGJUHO-UHFFFAOYSA-N
18
Targets
28
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

241.2
MW (Da)
1.61
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.71
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C12H11N5O
MW 241.25
Aromatic Rings 3
Heavy Atoms 18
NP-Likeness -0.15

Activity Summary

IC50 28 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.22 8.22 6.0 3
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.96 7.96 11.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.96 7.96 11.0 2
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 7.54 7.54 29.0 1
HCT-116
CHEMBL394
 IC50 7.2 7.1 63.0 2
SH-SY5Y
CHEMBL614910
 IC50 7.14 7.03 73.0 2
KMS-11
CHEMBL4296454
 IC50 6.92 6.92 120.0 1
BT-549
CHEMBL614072
 IC50 6.89 6.89 130.0 1
LS174T
CHEMBL614097
 IC50 6.89 6.89 130.0 1
GBM
CHEMBL614570
 IC50 6.85 6.85 140.0 1
MDA-MB-468
CHEMBL614335
 IC50 6.8 6.8 160.0 1
Unchecked
CHEMBL612545
 IC50 6.77 6.722 170.0 5
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.77 6.77 170.0 2
MDA-MB-231
CHEMBL400
 IC50 6.7 6.7 200.0 1
MCF7
CHEMBL387
 IC50 6.7 6.7 200.0 1
T47D
CHEMBL614361
 IC50 6.7 6.7 200.0 1
HEK293
CHEMBL614818
 IC50 6.62 6.62 240.0 1
4T1
CHEMBL612589
 IC50 6.19 6.19 650.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 6.0 nM 8.22 Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus infected ... 27171036
CDK9/cyclin T1 IC50 = 6.0 nM 8.22 Inhibition of CDK9/cyclin T (unknown origin) using YSPTSPSYSPTSPSYSPTSPKKK as su... 29144137
CDK9/cyclin T1 IC50 = 6.0 nM 8.22 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells 18232649
Cyclin-dependent kinase 2/cyclin A IC50 = 11.0 nM 7.96 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
CDK2/Cyclin A2 IC50 = 11.0 nM 7.96 Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba... 27171036
CDK2/Cyclin A2 IC50 = 11.0 nM 7.96 Inhibition of CDK2/cyclin A (unknown origin) using histone H1 as substrate after... 29144137
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 29.0 nM 7.54 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
HCT-116 IC50 = 63.0 nM 7.2 Antiproliferative activity against human HCT116 cells after 5 days 18232649
SH-SY5Y IC50 = 73.0 nM 7.14 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
HCT-116 IC50 = 100.0 nM 7.0 Antiproliferative activity against human HCT116 cells after 72 hrs by SRB assay 29144137
KMS-11 IC50 = 120.0 nM 6.92 Survival of human KMS11 cells after 48 hrs by neutral red reduction assay 18232649
SH-SY5Y IC50 = 120.0 nM 6.92 Antiproliferative activity against human SH-SY5Y cells after 24 hrs by MTT assay 29144137
LS174T IC50 = 130.0 nM 6.89 Survival of human LS174T cells after 48 hrs by MTS reduction assay 18232649
BT-549 IC50 = 130.0 nM 6.89 Antiproliferative activity against human BT549 cells 29144137
GBM IC50 = 140.0 nM 6.85 Survival of human GBM cells after 48 hrs by neutral red reduction assay 18232649
MDA-MB-468 IC50 = 160.0 nM 6.8 Antiproliferative activity against human MDA-MB-468 cells 29144137
Unchecked IC50 = 170.0 nM 6.77 Inhibition of starfish oocyte CDK1/cyclin B 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 170.0 nM 6.77 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 170.0 nM 6.77 Inhibition of human recombinant CDK5/p25 expressed in baculovirus infected Sf9 i... 27171036
Unchecked IC50 = 170.0 nM 6.77 Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P... 27171036

Literature References

PubMed DOI Target Context # Activities
29144137 10.1021/acs.jmedchem.7b00663 Plasma 6
18232649 10.1021/jm700940h Cyclin-dependent kinase 3
18232649 10.1021/jm700940h Unchecked 3
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase 26 2
29144137 10.1021/acs.jmedchem.7b00663 Mitogen-activated protein kinase 10 2
29144137 10.1021/acs.jmedchem.7b00663 Aurora kinase A 2
29144137 10.1021/acs.jmedchem.7b00663 Glycogen synthase kinase-3 beta 2
29144137 10.1021/acs.jmedchem.7b00663 Phosphatidylinositol 4,5-bisphosphate 3-kinase catalytic subunit alpha isoform 2
29144137 10.1021/acs.jmedchem.7b00663 Insulin receptor-related protein 2
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase Sgk1 2
29144137 10.1021/acs.jmedchem.7b00663 Inhibitor of nuclear factor kappa-B kinase subunit beta 2
29144137 10.1021/acs.jmedchem.7b00663 Tyrosine-protein kinase CSK 2
29144137 10.1021/acs.jmedchem.7b00663 Vascular endothelial growth factor receptor 1 2
18232649 10.1021/jm700940h HCT-116 2
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase Chk1 2
29144137 10.1021/acs.jmedchem.7b00663 Unchecked 2
29144137 10.1021/acs.jmedchem.7b00663 Serine/threonine-protein kinase PLK1 2
29144137 10.1021/acs.jmedchem.7b00663 Protein-tyrosine kinase 6 2
29144137 10.1021/acs.jmedchem.7b00663 Ribosomal protein S6 kinase beta-1 2
29144137 10.1021/acs.jmedchem.7b00663 Tyrosine-protein kinase JAK3 2

Data from ChEMBL 36 via Core Engine