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Compound Detail

CHEMBL270687

MERIOLIN 5
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CCCOc1ccnc2[nH]cc(-c3ccnc(N)n3)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL270687
Name MERIOLIN 5
Phase Preclinical
Structure Type MOL
InChI Key ZHMRPXZRUZLCNL-UHFFFAOYSA-N
11
Targets
16
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

269.3
MW (Da)
2.39
ALogP
5
HBA
2
HBD
89.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C14H15N5O
MW 269.31
Aromatic Rings 3
Heavy Atoms 20
NP-Likeness -0.39

Activity Summary

IC50 16 meas. best 8.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 8.52 8.52 3.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 8.52 8.52 3.0 1
CDK2/Cyclin A2
CHEMBL3038469
 IC50 8.52 8.52 3.0 1
CDK9/cyclin T1
CHEMBL2111389
 IC50 8.25 8.235 5.6 2
Unchecked
CHEMBL612545
 IC50 8.15 7.65 7.0 4
SH-SY5Y
CHEMBL614910
 IC50 7.58 7.58 26.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 7.43 7.43 37.0 1
KMS-11
CHEMBL4296454
 IC50 7.4 7.4 40.0 1
LS174T
CHEMBL614097
 IC50 7.33 7.33 47.0 1
GBM
CHEMBL614570
 IC50 7.1 7.1 80.0 1
HEK293
CHEMBL614818
 IC50 7.07 7.07 85.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 2/cyclin A IC50 = 3.0 nM 8.52 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.0 nM 8.52 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.0 nM 8.52 Inhibition of human recombinant CDK5/p25 expressed in baculovirus infected Sf9 i... 27171036
CDK2/Cyclin A2 IC50 = 3.0 nM 8.52 Inhibition of human recombinant CDK2/cyclin A after 30 mins by [gamma-33P]ATP ba... 27171036
CDK9/cyclin T1 IC50 = 5.6 nM 8.25 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells 18232649
CDK9/cyclin T1 IC50 = 6.0 nM 8.22 Inhibition of human recombinant CDK9/cyclin T expressed in baculovirus infected ... 27171036
Unchecked IC50 = 7.0 nM 8.15 Inhibition of starfish oocyte CDK1/cyclin B 18232649
Unchecked IC50 = 7.0 nM 8.15 Inhibition of M-phase starfish oocytes CDK1/cyclin B after 30 mins by [gamma-33P... 27171036
Unchecked IC50 = 25.0 nM 7.6 Inhibition of pig GSK-3-alpha/GSK-3beta 18232649
SH-SY5Y IC50 = 26.0 nM 7.58 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 37.0 nM 7.43 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
KMS-11 IC50 = 40.0 nM 7.4 Survival of human KMS11 cells after 48 hrs by neutral red reduction assay 18232649
LS174T IC50 = 47.0 nM 7.33 Survival of human LS174T cells after 48 hrs by MTS reduction assay 18232649
GBM IC50 = 80.0 nM 7.1 Survival of human GBM cells after 48 hrs by neutral red reduction assay 18232649
HEK293 IC50 = 85.0 nM 7.07 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 18232649
Unchecked IC50 = 200.0 nM 6.7 Inhibition of pig CK1delta/CK1epsilon 18232649

Literature References

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

Data from ChEMBL 36 via Core Engine