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Compound Detail

CHEMBL271597

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

Basic Information

ChEMBL ID CHEMBL271597
Phase Preclinical
Structure Type MOL
InChI Key DTBMYSHZPNXMDE-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

245.7
MW (Da)
2.26
ALogP
4
HBA
2
HBD
80.5
PSA (Ų)
0.69
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 C11H8ClN5
MW 245.67
Aromatic Rings 3
Heavy Atoms 17
NP-Likeness -0.59

Activity Summary

IC50 11 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.3 7.3 50.0 1
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 7.22 7.22 60.0 1
Dual specificity tyrosine-phosphorylation-regulated kinase 1A
CHEMBL5508
 IC50 6.89 6.89 130.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.64 6.64 230.0 1
Unchecked
CHEMBL612545
 IC50 6.62 5.9467 240.0 3
SH-SY5Y
CHEMBL614910
 IC50 5.72 5.72 1920.0 1
KMS-11
CHEMBL4296454
 IC50 5.12 5.12 7500.0 1
GBM
CHEMBL614570
 IC50 5.0 5.0 10000.0 1
HEK293
CHEMBL614818
 IC50 4.97 4.97 10800.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 50.0 nM 7.3 Inhibition of human recombinant CDK9/cyclin T expressed in insect cells 18232649
Cyclin-dependent kinase 2/cyclin A IC50 = 60.0 nM 7.22 Inhibition of human recombinant CDK2/cyclin A expressed in insect cells 18232649
Dual specificity tyrosine-phosphorylation-regulated kinase 1A IC50 = 130.0 nM 6.89 Inhibition of rat recombinant GST-DYRK1A expressed in Escherichia coli 18232649
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 230.0 nM 6.64 Inhibition of recombinant GST-CDK5/p25 expressed in Escherichia coli 18232649
Unchecked IC50 = 240.0 nM 6.62 Inhibition of starfish oocyte CDK1/cyclin B 18232649
SH-SY5Y IC50 = 1920.0 nM 5.72 Survival of human SHSY5Y cells after 48 hrs by MTS reduction assay 18232649
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of pig GSK-3-alpha/GSK-3beta 18232649
Unchecked IC50 = 3000.0 nM 5.52 Inhibition of pig CK1delta/CK1epsilon 18232649
KMS-11 IC50 = 7500.0 nM 5.12 Survival of human KMS11 cells after 48 hrs by neutral red reduction assay 18232649
GBM IC50 = 10000.0 nM 5.0 Survival of human GBM cells after 48 hrs by neutral red reduction assay 18232649
HEK293 IC50 = 10800.0 nM 4.97 Survival of human HEK293 cells after 48 hrs by MTS reduction assay 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

Data from ChEMBL 36 via Core Engine