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Compound Detail

CHEMBL191336

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OCCCNc1cc(-c2ncnc(Nc3cccc(Cl)c3)n2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL191336
Phase Preclinical
Structure Type MOL
InChI Key AAYPLLWGPJQWCC-UHFFFAOYSA-N
15
Targets
17
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

356.8
MW (Da)
3.12
ALogP
7
HBA
3
HBD
95.8
PSA (Ų)
0.56
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 C17H17ClN6O
MW 356.82
Aromatic Rings 3
Heavy Atoms 25
NP-Likeness -1.39

Activity Summary

IC50 17 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 8.15 8.15 7.0 1
Unchecked
CHEMBL612545
 IC50 7.7 7.7 20.0 1
Cyclin-dependent kinase 1/cyclin B
CHEMBL2094127
 IC50 7.68 7.68 21.0 1
Cyclin-dependent kinase 1
CHEMBL308
 IC50 7.68 7.68 21.0 1
HCT-116
CHEMBL394
 IC50 7.64 7.64 23.0 1
A-375
CHEMBL613859
 IC50 7.55 7.55 28.0 1
U-937
CHEMBL612794
 IC50 7.51 7.51 31.0 1
HeLa
CHEMBL399
 IC50 7.48 7.48 33.0 1
Cyclin-dependent kinase 7/ cyclin H
CHEMBL2111288
 IC50 6.9 6.9 126.0 1
NON-PROTEIN TARGET
CHEMBL3879801
 IC50 6.64 6.635 228.0 2
Cyclin-dependent kinase 4/cyclin D1
CHEMBL1907601
 IC50 6.51 6.51 308.0 1
CDK6/cyclin D3
CHEMBL2111448
 IC50 6.45 6.45 356.0 1
Casein kinase I
CHEMBL2111458
 IC50 5.52 5.52 3050.0 1
Vascular endothelial growth factor receptor 2
CHEMBL279
 IC50 5.46 5.46 3500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.0 nM 8.52 Inhibition of CDK5/p25 (unknown origin) 37657272
Cyclin-dependent kinase 5/CDK5 activator 1 IC50 = 3.0 nM 8.52 Inhibition of CDK5/p35 15999992
Cyclin-dependent kinase 2/cyclin A IC50 = 7.0 nM 8.15 Inhibitory concentration of compound against CDK2/cyclin A 15999992
Unchecked IC50 = 20.0 nM 7.7 Inhibition of Glycogen synthase kinase-3 beta 15999992
Cyclin-dependent kinase 1 IC50 = 21.0 nM 7.68 Inhibition of cyclin dependent kinase CDK1 15999992
Cyclin-dependent kinase 1/cyclin B IC50 = 21.0 nM 7.68 Inhibition of CDK1/cyclin B 15999992
HCT-116 IC50 = 23.0 nM 7.64 Inhibitory concentration of compound against growth of HCT116 cells 15999992
A-375 IC50 = 28.0 nM 7.55 Inhibitory concentration of compound against growth of A-375 cells 15999992
U-937 IC50 = 31.0 nM 7.51 Inhibitory concentration of compound against growth of U-937 cells 15999992
HeLa IC50 = 33.0 nM 7.48 Inhibitory concentration of compound against growth of HeLa cells 15999992
Cyclin-dependent kinase 7/ cyclin H IC50 = 126.0 nM 6.9 Inhibition of CDK7/cyclin H 15999992
NON-PROTEIN TARGET IC50 = 228.0 nM 6.64 Inhibitory concentration of compound against growth of MES SA cells (low p glyco... 15999992
NON-PROTEIN TARGET IC50 = 235.0 nM 6.63 Inhibitory concentration of compound against growth of MES SA/Dx 5 cells (high p... 15999992
Cyclin-dependent kinase 4/cyclin D1 IC50 = 308.0 nM 6.51 Inhibition of CDK4/cyclin D1 15999992
CDK6/cyclin D3 IC50 = 356.0 nM 6.45 Inhibition of CDK6/cyclin D3 15999992
Casein kinase I IC50 = 3050.0 nM 5.52 Inhibition of Casein kinase I 15999992
Vascular endothelial growth factor receptor 2 IC50 = 3500.0 nM 5.46 Inhibition of vascular endothelial growth factor receptor 2 15999992

Literature References

PubMed DOI Target Context # Activities
15999992 10.1021/jm040214h Unchecked 4
15999992 10.1021/jm040214h NON-PROTEIN TARGET 2
15999992 10.1021/jm040214h Cyclin-dependent kinase 1/cyclin B 2
15999992 10.1021/jm040214h Vascular endothelial growth factor receptor 2 1
37657272 10.1016/j.ejmech.2023.115756 Cyclin-dependent kinase 5/CDK5 activator 1 1
15999992 10.1021/jm040214h CDK6/cyclin D3 1
15999992 10.1021/jm040214h Cyclin-dependent kinase 5/CDK5 activator 1 1
15999992 10.1021/jm040214h Cyclin-dependent kinase 4/cyclin D1 1
15999992 10.1021/jm040214h Cyclin-dependent kinase 2/cyclin A 1
15999992 10.1021/jm040214h A-375 1
15999992 10.1021/jm040214h U-937 1
15999992 10.1021/jm040214h HCT-116 1
15999992 10.1021/jm040214h HeLa 1
15999992 10.1021/jm040214h Cyclin-dependent kinase 1 1
15999992 10.1021/jm040214h RAC-beta serine/threonine-protein kinase 1
15999992 10.1021/jm040214h Platelet-derived growth factor receptor 1
15999992 10.1021/jm040214h Mitogen-activated protein kinase 1 1
15999992 10.1021/jm040214h Fibroblast growth factor receptor 2 1
15999992 10.1021/jm040214h Epidermal growth factor receptor 1
15999992 10.1021/jm040214h Casein kinase II 1

Data from ChEMBL 36 via Core Engine