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Compound Detail

CHEMBL5203998

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Fc1ccc(F)c([C@H]2CCCN2c2ccn3ncc(-c4cnn(C5COC5)c4)c3n2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5203998
Phase Preclinical
Structure Type MOL
InChI Key LKNFLNRPIIXRTO-HXUWFJFHSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
3.78
ALogP
7
HBA
0
HBD
60.5
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H20F2N6O
MW 422.44
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.39

Activity Summary

IC50 6 meas. best 8.89

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.89 8.63 1.3 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.41 8.365 3.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.3 nM 8.89 Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 3.9 nM 8.41 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 4.0 nM 8.4 Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
Unchecked IC50 = 4.3 nM 8.37 Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 5.6 nM 8.25 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 High affinity nerve growth factor receptor 4
35486994 10.1016/j.ejmech.2022.114406 Unchecked 2

Data from ChEMBL 36 via Core Engine