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Compound Detail

CHEMBL372464

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COc1ccc(Nc2nc(Nc3ccc4[nH]cnc4c3)ncc2C(F)(F)F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL372464
Phase Preclinical
Structure Type MOL
InChI Key VMXUAXSUFHWVMR-UHFFFAOYSA-N
3
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
4.87
ALogP
6
HBA
3
HBD
87.8
PSA (Ų)
0.44
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 C19H15F3N6O
MW 400.36
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.35

Activity Summary

IC50 6 meas. best 8.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 1
CHEMBL308
 IC50 8.1 8.1 8.0 1
Unchecked
CHEMBL612545
 IC50 7.96 7.65 11.0 3
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.24 6.94 57.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 1 IC50 = 8.0 nM 8.1 Inhibitory concentration against Cyclin dependent kinase 1 15808450
Unchecked IC50 = 11.0 nM 7.96 Inhibitory concentration against Casein kinase 2 15808450
Unchecked IC50 = 31.0 nM 7.51 Inhibitory concentration against Cyclin dependent kinase 2 15808450
Unchecked IC50 = 33.0 nM 7.48 Inhibitory concentration against Platelet-derived growth factor receptor 15808450
Cyclin-dependent kinase 4 IC50 = 57.0 nM 7.24 Inhibitory concentration against Cyclin dependent kinase 4 15808450
Cyclin-dependent kinase 4 IC50 = 230.0 nM 6.64 Inhibitory concentration against Cyclin dependent kinase 4 15808450

Literature References

PubMed DOI Target Context # Activities
15808450 10.1016/j.bmcl.2005.02.076 Unchecked 4
15808450 10.1016/j.bmcl.2005.02.076 Cyclin-dependent kinase 4 2
15808450 10.1016/j.bmcl.2005.02.076 Cyclin-dependent kinase 1 1
15808450 10.1016/j.bmcl.2005.02.076 Mitogen-activated protein kinase 3 1

Data from ChEMBL 36 via Core Engine