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Compound Detail

CHEMBL5170146

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

Basic Information

ChEMBL ID CHEMBL5170146
Phase Preclinical
Structure Type MOL
InChI Key QVTJCZDMWVSVCF-QGZVFWFLSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

416.4
MW (Da)
4.61
ALogP
6
HBA
0
HBD
51.2
PSA (Ų)
0.46
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H16F4N6
MW 416.38
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.67

Activity Summary

IC50 6 meas. best 9.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.3 8.89 0.5 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.05 8.595 0.9 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.5 nM 9.3 Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 0.9 nM 9.05 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 1.9 nM 8.72 Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
Unchecked IC50 = 3.3 nM 8.48 Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 3.4 nM 8.47 Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 7.3 nM 8.14 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