Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL455428

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CNC(=O)c1ccc(Nc2nccc(-c3cnc(C)n3C(C)C)n2)cc1F
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL455428
Phase Preclinical
Structure Type MOL
InChI Key OCUYCOQPRGFQEV-UHFFFAOYSA-N
4
Targets
4
Activities
1
Assay Types
14
PK Parameters
17
Publications
0
Known Names

Molecular Properties

368.4
MW (Da)
3.47
ALogP
6
HBA
2
HBD
84.7
PSA (Ų)
0.72
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 C19H21FN6O
MW 368.42
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -1.91

Activity Summary

IC50 4 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Cyclin-dependent kinase 4
CHEMBL331
 IC50 7.3 7.3 50.0 1
Cyclin-dependent kinase-like 1
CHEMBL5789
 IC50 7.22 7.22 60.0 1
LoVo
CHEMBL614721
 IC50 6.85 6.85 140.0 1
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 4.8 4.8 16000.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 663.16 ng.hr.mL-1 Mus musculus
AUC 515.79 ng.hr.mL-1 Rattus norvegicus
AUC 552.63 ng.hr.mL-1 Rattus norvegicus
AUC 5047.35 ng.hr.mL-1 Rattus norvegicus
CL 18.5 mL.min-1.kg-1 Mus musculus
CL 11.9 mL.min-1.kg-1 Rattus norvegicus
F 21.0 % Rattus norvegicus
F 47.0 % Rattus norvegicus
Fu 0.12 - Mus musculus
Fu 0.08 - Rattus norvegicus
Fu 0.3 - Canis lupus familiaris
Fu 0.08 - Homo sapiens
T1/2 16.7 hr Mus musculus
T1/2 5.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Cyclin-dependent kinase 4 IC50 = 50.0 nM 7.3 Inhibition of CDK4 18986805
Cyclin-dependent kinase-like 1 IC50 = 60.0 nM 7.22 Inhibition of CDK1 18986805
LoVo IC50 = 140.0 nM 6.85 Antiproliferative activity against human LoVo cells assessed as inhibition of Br... 18986805
Voltage-gated inwardly rectifying potassium channel KCNH2 IC50 = 16000.0 nM 4.8 Inhibition of human ERG by patch clamp assay 18986805

Literature References

PubMed DOI Target Context # Activities
18986805 10.1016/j.bmcl.2008.10.075 Rattus norvegicus 8
18986805 10.1016/j.bmcl.2008.10.075 Mus musculus 4
18986805 10.1016/j.bmcl.2008.10.075 Plasma 4
18986805 10.1016/j.bmcl.2008.10.075 Unchecked 3
- 10.6019/CHEMBL3301361 No relevant target 2
18986805 10.1016/j.bmcl.2008.10.075 No relevant target 2
18986805 10.1016/j.bmcl.2008.10.075 Tyrosine-protein kinase CSK 1
18986805 10.1016/j.bmcl.2008.10.075 Tyrosine-protein kinase ZAP-70 1
18986805 10.1016/j.bmcl.2008.10.075 Tyrosine-protein kinase JAK2 1
18986805 10.1016/j.bmcl.2008.10.075 Insulin-like growth factor 1 receptor 1
18986805 10.1016/j.bmcl.2008.10.075 Fibroblast growth factor receptor 1 1
18986805 10.1016/j.bmcl.2008.10.075 Epidermal growth factor receptor 1
18986805 10.1016/j.bmcl.2008.10.075 Cyclin-dependent kinase 4 1
18986805 10.1016/j.bmcl.2008.10.075 Cyclin-dependent kinase-like 1 1
18986805 10.1016/j.bmcl.2008.10.075 Voltage-gated inwardly rectifying potassium channel KCNH2 1
18986805 10.1016/j.bmcl.2008.10.075 LoVo 1
18986805 10.1016/j.bmcl.2008.10.075 Cyclin-dependent kinase 2 1

Data from ChEMBL 36 via Core Engine