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Compound Detail

CHEMBL491647

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COCc1cccc2c(C3=C(c4coc5ccccc45)C(=O)NC3=O)cn(C)c12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL491647
Phase Preclinical
Structure Type MOL
InChI Key HGBNXMUZCGQMOG-UHFFFAOYSA-N
9
Targets
11
Activities
1
Assay Types
0
PK Parameters
12
Publications
0
Known Names

Molecular Properties

386.4
MW (Da)
3.64
ALogP
5
HBA
1
HBD
73.5
PSA (Ų)
0.54
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18N2O4
MW 386.41
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -0.06

Activity Summary

IC50 11 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Glycogen synthase kinase-3 beta
CHEMBL262
 IC50 9.64 9.64 0.2 1
Cyclin-dependent kinase 2
CHEMBL301
 IC50 5.41 5.4 3880.0 2
CDK6/cyclin D3
CHEMBL2111448
 IC50 5.08 5.08 8330.0 1
Cyclin-dependent kinase 1/cyclin B1
CHEMBL1907602
 IC50 5.07 5.07 8530.0 1
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 5.06 5.06 8620.0 1
Cyclin-dependent kinase 5/CDK5 activator 1
CHEMBL1907600
 IC50 4.9 4.895 12700.0 2
CDK9/cyclin T1
CHEMBL2111389
 IC50 4.8 4.8 16000.0 1
Cyclin-dependent kinase 3
CHEMBL4442
 IC50 4.75 4.75 17700.0 1
HuP-T3
CHEMBL1075477
 IC50 4.57 4.57 27000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Glycogen synthase kinase-3 beta IC50 = 0.23 nM 9.64 Inhibition of human GSK3-beta by scintillation counting 19338355
Cyclin-dependent kinase 2 IC50 = 3880.0 nM 5.41 Inhibition of CDK2/Cyclin E 19338355
Cyclin-dependent kinase 2 IC50 = 4090.0 nM 5.39 Inhibition of CDK2/Cyclin A 19338355
CDK6/cyclin D3 IC50 = 8330.0 nM 5.08 Inhibition of CDK6/cyclin D3 19338355
Cyclin-dependent kinase 1/cyclin B1 IC50 = 8530.0 nM 5.07 Inhibition of CDK1/Cyclin B 19338355
Cyclin-dependent kinase 4/cyclin D1 IC50 = 8620.0 nM 5.06 Inhibition of CDK4/Cyclin D1 19338355
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 12700.0 nM 4.9 Inhibition of CDK5/P35 19338355
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 12900.0 nM 4.89 Inhibition of CDK5/P25 19338355
CDK9/cyclin T1 IC50 = 16000.0 nM 4.8 Inhibition of CDK9/cyclin T1 19338355
Cyclin-dependent kinase 3 IC50 = 17700.0 nM 4.75 Inhibition of CDK3/Cyclin E 19338355
HuP-T3 IC50 = 27000.0 nM 4.57 Growth inhibition of human HUPT3 cells after 72 hrs by MTS assay 19338355

Literature References

PubMed DOI Target Context # Activities
19338355 10.1021/jm801317h Unchecked 9
19338355 10.1021/jm801317h Cyclin-dependent kinase 2 2
19338355 10.1021/jm801317h Cyclin-dependent kinase 5/CDK5 activator 1 2
19338355 10.1021/jm801317h Glycogen synthase kinase-3 beta 1
19338355 10.1021/jm801317h MIA PaCa-2 1
19338355 10.1021/jm801317h BXPC-3 1
19338355 10.1021/jm801317h HuP-T3 1
19338355 10.1021/jm801317h Cyclin-dependent kinase 1/cyclin B1 1
19338355 10.1021/jm801317h Cyclin-dependent kinase 3 1
19338355 10.1021/jm801317h Cyclin-dependent kinase 4/cyclin D1 1
19338355 10.1021/jm801317h CDK6/cyclin D3 1
19338355 10.1021/jm801317h CDK9/cyclin T1 1

Data from ChEMBL 36 via Core Engine