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

CHEMBL5195177

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
Fc1ccc(OCC(F)(F)F)c([C@H]2CCCN2c2ccn3ncc(-c4cn[nH]c4)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195177
Phase Preclinical
Structure Type MOL
InChI Key LZCHNGQQCCVPJH-QGZVFWFLSA-N
2
Targets
6
Activities
1
Assay Types
11
PK Parameters
7
Publications
0
Known Names

Molecular Properties

446.4
MW (Da)
4.54
ALogP
6
HBA
1
HBD
71.3
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H18F4N6O
MW 446.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -1.74

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.7 9.4 0.2 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.15 8.9375 0.7 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 960.07 ng.hr.mL-1 Rattus norvegicus
AUC 483.0 ng.hr.mL-1 Rattus norvegicus
CL 96.33 mL.min-1.kg-1 Rattus norvegicus
CL 34.67 mL.min-1.kg-1 Rattus norvegicus
Cmax 299.95 nM Rattus norvegicus
Cmax 702.72 nM Rattus norvegicus
F 39.8 % Rattus norvegicus
T1/2 2.81 hr Homo sapiens
Tmax 1.33 hr Rattus norvegicus
Vd 41.96 L.kg-1 Rattus norvegicus
Vd 3.43 L.kg-1 Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.2 nM 9.7 Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 0.7 nM 9.15 Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
Unchecked IC50 = 0.8 nM 9.1 Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 0.8 nM 9.1 Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 1.1 nM 8.96 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 2.9 nM 8.54 Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 r... 35486994

Literature References

PubMed DOI Target Context # Activities
35486994 10.1016/j.ejmech.2022.114406 ADMET 11
35486994 10.1016/j.ejmech.2022.114406 High affinity nerve growth factor receptor 4
35486994 10.1016/j.ejmech.2022.114406 Unchecked 2
35486994 10.1016/j.ejmech.2022.114406 BaF3 2
35486994 10.1016/j.ejmech.2022.114406 ALK tyrosine kinase receptor 1
35486994 10.1016/j.ejmech.2022.114406 Proto-oncogene tyrosine-protein kinase ROS 1
35486994 10.1016/j.ejmech.2022.114406 Tyrosine-protein kinase JAK1 1

Data from ChEMBL 36 via Core Engine