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Compound Detail

CHEMBL3919811

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CN(C)CCOc1ccc(Nc2cc(-n3cnc4ccccc43)ncn2)nc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3919811
Phase Preclinical
Structure Type MOL
InChI Key CQLFRGIYOHYSJV-UHFFFAOYSA-N
8
Targets
9
Activities
1
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

375.4
MW (Da)
2.89
ALogP
8
HBA
1
HBD
81.0
PSA (Ų)
0.53
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21N7O
MW 375.44
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.76

Activity Summary

IC50 9 meas. best 7.85

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CDK9/cyclin T1
CHEMBL2111389
 IC50 7.85 7.85 14.0 1
Heat shock factor protein 1
CHEMBL5869
 IC50 7.1 7.1 80.0 1
Cyclin-dependent kinase 2/cyclin E1
CHEMBL1907605
 IC50 6.24 5.895 580.0 2
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 6.21 6.21 610.0 1
CDK7/Cyclin H/MNAT1
CHEMBL3038473
 IC50 5.96 5.96 1100.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 5.89 5.89 1300.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.75 5.75 1800.0 1
CDK3/Cyclin E
CHEMBL3038471
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CDK9/cyclin T1 IC50 = 14.0 nM 7.85 Inhibition of recombinant full-length human C-terminal His6-tagged CDK9/full-len... 27746890
Heat shock factor protein 1 IC50 = 80.0 nM 7.1 Inhibition of 17AAG-induced HSF1-mediated HSP72 expression in human U2OS cells p... 27746890
Cyclin-dependent kinase 2/cyclin E1 IC50 = 580.0 nM 6.24 Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombin... 27746890
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 610.0 nM 6.21 Inhibition of recombinant full-length human N-terminal His6-tagged CDK5/recombin... 27746890
CDK7/Cyclin H/MNAT1 IC50 = 1100.0 nM 5.96 Inhibition of recombinant full-length human C-terminal His6-tagged CDK7/recombin... 27746890
CDK6/cyclin D3 IC50 = 1300.0 nM 5.89 Inhibition of recombinant full-length human N-terminal His6-tagged CDK6/recombin... 27746890
Cyclin-dependent kinase 1/cyclin B1 IC50 = 1800.0 nM 5.75 Inhibition of recombinant full-length human C-terminal His6-tagged CDK1/recombin... 27746890
Cyclin-dependent kinase 2/cyclin E1 IC50 = 2800.0 nM 5.55 Inhibition of recombinant full-length human C-terminal His6-tagged CDK2/recombin... 27746890
CDK3/Cyclin E IC50 = 3500.0 nM 5.46 Inhibition of recombinant full-length human C-terminal His6-tagged CDK3/recombin... 27746890

Literature References

PubMed DOI Target Context # Activities
27746890 10.1039/C6MD00159A Cyclin-dependent kinase 2/cyclin E1 2
27746890 10.1039/C6MD00159A Heat shock factor protein 1 1
27746890 10.1039/C6MD00159A Cyclin-dependent kinase 1/cyclin B1 1
27746890 10.1039/C6MD00159A CDK3/Cyclin E 1
27746890 10.1039/C6MD00159A Cyclin-dependent kinase 5/CDK5 activator 1 1
27746890 10.1039/C6MD00159A CDK6/cyclin D3 1
27746890 10.1039/C6MD00159A CDK7/Cyclin H/MNAT1 1
27746890 10.1039/C6MD00159A CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine