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Compound Detail

CHEMBL270897

MERIOLIN 2
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Nc1nccc(-c2c[nH]c3nccc(O)c23)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270897
Name MERIOLIN 2
Phase Preclinical
Structure Type MOL
InChI Key JYGNOLIKBUTZNC-UHFFFAOYSA-N
13
Targets
18
Activities
1
Assay Types
0
PK Parameters
17
Publications
0
Known Names

Molecular Properties

227.2
MW (Da)
1.31
ALogP
5
HBA
3
HBD
100.7
PSA (Ų)
0.58
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C11H9N5O
MW 227.23
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness 0.18

Activity Summary

IC50 18 meas. best 7.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.75 7.75 18.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.75 7.75 18.0 2
CDK2/Cyclin A2
CHEMBL3038469
 IC50 7.75 7.75 18.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 7.46 7.46 35.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 7.3 7.3 50.0 2
Unchecked
CHEMBL612545
 IC50 7.3 7.045 50.0 4
SH-SY5Y
CHEMBL614910
 IC50 6.39 6.39 410.0 1
KMS-11
CHEMBL4296454
 IC50 6.22 6.22 600.0 1
HEK293
CHEMBL614818
 IC50 6.02 6.02 960.0 1
LS174T
CHEMBL614097
 IC50 5.97 5.97 1060.0 1
GBM
CHEMBL614570
 IC50 5.92 5.92 1210.0 1
Cyclin-dependent kinase 9
CHEMBL3116
 IC50 5.58 5.58 2600.0 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.51 5.51 3100.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 18.0 nM 7.75 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells 18232649
CDK9/cyclin T1 IC50 = 18.0 nM 7.75 Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus infected ... 27171036
CDK2/Cyclin A2 IC50 = 18.0 nM 7.75 Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba... 27171036
Cyclin-dependent kinase 2/cyclin A IC50 = 18.0 nM 7.75 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 35.0 nM 7.46 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 50.0 nM 7.3 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
Unchecked IC50 = 50.0 nM 7.3 Inhibition of pig CK1delta/CK1epsilon 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 50.0 nM 7.3 Inhibition of human recombinant CDK5/p25 expressed in baculovirus infected Sf9 i... 27171036
Unchecked IC50 = 57.0 nM 7.24 Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P... 27171036
Unchecked IC50 = 57.0 nM 7.24 Inhibition of starfish oocyte CDK1/cyclin B 18232649
Unchecked IC50 = 400.0 nM 6.4 Inhibition of pig GSK-3-alpha/GSK-3beta 18232649
SH-SY5Y IC50 = 410.0 nM 6.39 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
KMS-11 IC50 = 600.0 nM 6.22 Survival of human KMS11 cells after 48 hrs by neutral red reduction assay 18232649
HEK293 IC50 = 960.0 nM 6.02 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 18232649
LS174T IC50 = 1060.0 nM 5.97 Survival of human LS174T cells after 48 hrs by MTS reduction assay 18232649
GBM IC50 = 1210.0 nM 5.92 Survival of human GBM cells after 48 hrs by neutral red reduction assay 18232649
Cyclin-dependent kinase 9 IC50 = 2600.0 nM 5.58 Inhibition of CDK9 (unknown origin) 38232464
Cyclin-dependent kinase 2 IC50 = 3100.0 nM 5.51 Inhibition of CDK2 (unknown origin) 38232464

Literature References

PubMed DOI Target Context # Activities
18232649 10.1021/jm700940h Cyclin-dependent kinase 3
18232649 10.1021/jm700940h Unchecked 3
18232649 10.1021/jm700940h KMS-11 1
38232464 10.1016/j.ejmech.2024.116126 Cyclin-dependent kinase 9 1
38232464 10.1016/j.ejmech.2024.116126 Cyclin-dependent kinase 2 1
27171036 10.1021/acs.jmedchem.6b00150 Unchecked 1
27171036 10.1021/acs.jmedchem.6b00150 CDK2/Cyclin A2 1
27171036 10.1021/acs.jmedchem.6b00150 Cyclin-dependent kinase 5/CDK5 activator 1 1
27171036 10.1021/acs.jmedchem.6b00150 CDK9/cyclin T1 1
18232649 10.1021/jm700940h LS174T 1
18232649 10.1021/jm700940h GBM 1
18232649 10.1021/jm700940h HEK293 1
18232649 10.1021/jm700940h SH-SY5Y 1
18232649 10.1021/jm700940h Dual specificity tyrosine-phosphorylation-regulated kinase 1A 1
18232649 10.1021/jm700940h CDK9/cyclin T1 1
18232649 10.1021/jm700940h Cyclin-dependent kinase 5/CDK5 activator 1 1
18232649 10.1021/jm700940h Cyclin-dependent kinase 2/cyclin A 1

Data from ChEMBL 36 via Core Engine