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Compound Detail

CHEMBL5200318

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

Basic Information

ChEMBL ID CHEMBL5200318
Phase Preclinical
Structure Type MOL
InChI Key JOCUPDYPACKRPU-QGZVFWFLSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

366.4
MW (Da)
3.74
ALogP
5
HBA
1
HBD
62.1
PSA (Ų)
0.60
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16F2N6
MW 366.38
Aromatic Rings 4
Heavy Atoms 27
NP-Likeness -1.77

Activity Summary

IC50 6 meas. best 9.7

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.7 8.905 0.2 4
Unchecked
CHEMBL612545
 IC50 9.0 8.695 1.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 0.2 nM 9.7 Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 r... 35486994
Unchecked IC50 = 1.0 nM 9.0 Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 1.4 nM 8.85 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of TRKA G623R 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 G667C mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
Unchecked IC50 = 4.1 nM 8.39 Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub... 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