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Compound Detail

CHEMBL365847

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CC(=O)c1c(C)c2cnc(Nc3ccc(N4CCNCC4)cc3)nc2n(C2CCCC2)c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL365847
Phase Preclinical
Structure Type MOL
InChI Key QJWIKMKAGFNAJH-UHFFFAOYSA-N
8
Targets
11
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

446.6
MW (Da)
3.57
ALogP
8
HBA
2
HBD
92.2
PSA (Ų)
0.58
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C25H30N6O2
MW 446.56
Aromatic Rings 3
Heavy Atoms 33
NP-Likeness -1.05

Activity Summary

IC50 11 meas. best 8.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4/cyclin D
CHEMBL2095942
 IC50 8.7 8.7 2.0 2
Cyclin-dependent kinase 4
CHEMBL331
 IC50 8.7 8.7 2.0 1
MDA-MB-435
CHEMBL614697
 IC50 7.52 7.51 30.0 2
Cyclin-dependent kinase 2/cyclin A
CHEMBL2094128
 IC50 6.64 6.64 230.0 2
Cyclin-dependent kinase 2
CHEMBL301
 IC50 6.64 6.64 230.0 1
MDA-MB-468
CHEMBL614335
 IC50 5.96 5.96 1100.0 1
Fibroblast growth factor receptor
CHEMBL2095217
 IC50 5.73 5.73 1860.0 1
Platelet-derived growth factor receptor
CHEMBL2095189
 IC50 5.61 5.61 2460.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4/cyclin D IC50 = 2.0 nM 8.7 Inhibition of [32P]ATP binding to Cyclin dependant kinase 4-cyclin D 15801830
Cyclin-dependent kinase 4/cyclin D IC50 = 2.0 nM 8.7 Inhibition of Cyclin-dependent kinase 4-cyclinD 15801831
Cyclin-dependent kinase 4 IC50 = 2.0 nM 8.7 Inhibition of CDK4 (unknown origin) using GST-fused pRb (792 to 928) as substrat... 26115571
MDA-MB-435 IC50 = 30.0 nM 7.52 In vitro inhibitory concentration was measured by the incorporation of [14C]thym... 15801831
MDA-MB-435 IC50 = 32.0 nM 7.5 In vitro inhibitory concentration is measured by the incorporation of [14C]thymi... 15801830
Cyclin-dependent kinase 2/cyclin A IC50 = 230.0 nM 6.64 Inhibition of [32P]ATP binding to Cyclin dependent kinase 2-cyclin A 15801830
Cyclin-dependent kinase 2/cyclin A IC50 = 230.0 nM 6.64 Inhibition of Cyclin dependent kinase 2-cyclin A 15801831
Cyclin-dependent kinase 2 IC50 = 230.0 nM 6.64 Inhibition of CDK2 (unknown origin) using GST-fused pRb (792 to 928) as substrat... 26115571
MDA-MB-468 IC50 = 1100.0 nM 5.96 In vitro inhibitory concentration was measured by the incorporation of [14C]thym... 15801831
Fibroblast growth factor receptor IC50 = 1860.0 nM 5.73 Inhibition of Fibroblast growth factor receptor 15801830
Platelet-derived growth factor receptor IC50 = 2460.0 nM 5.61 Inhibition of Platelet growth factor receptor 15801830

Literature References

PubMed DOI Target Context # Activities
15801830 10.1021/jm049355+ Unchecked 5
15801830 10.1021/jm049355+ MAP kinase-activated protein kinase 5 1
26115571 10.1016/j.bmcl.2015.05.100 Cyclin-dependent kinase 2 1
15801830 10.1021/jm049355+ MDA-MB-435 1
15801830 10.1021/jm049355+ HCT-116 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 2/cyclin E 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 2/cyclin A 1
15801830 10.1021/jm049355+ Glycogen synthase kinase-3 beta 1
15801830 10.1021/jm049355+ Mitogen-activated protein kinase 13 1
15801830 10.1021/jm049355+ Mitogen-activated protein kinase 12 1
15801830 10.1021/jm049355+ Mitogen-activated protein kinase 11 1
15801830 10.1021/jm049355+ Mitogen-activated protein kinase 14 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 4/cyclin D 1
15801830 10.1021/jm049355+ Protein kinase C (PKC) 1
15801830 10.1021/jm049355+ Cyclin-dependent kinase 1/cyclin B 1
15801830 10.1021/jm049355+ Serine/threonine-protein kinase AKT 1
15801830 10.1021/jm049355+ Ribosomal protein S6 kinase (P70S6K) 1
15801830 10.1021/jm049355+ Ribosomal protein S6 kinase alpha-5 1
15801830 10.1021/jm049355+ MAP kinase-activated protein kinase 2 1
15801830 10.1021/jm049355+ Mitogen-activated protein kinase 1 1

Data from ChEMBL 36 via Core Engine