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Compound Detail

CHEMBL5203484

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

Basic Information

ChEMBL ID CHEMBL5203484
Phase Preclinical
Structure Type MOL
InChI Key BUDXUDKFJOVZTH-QGZVFWFLSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

428.4
MW (Da)
4.24
ALogP
6
HBA
1
HBD
71.3
PSA (Ų)
0.50
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H19F3N6O
MW 428.42
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -1.65

Activity Summary

IC50 6 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.1 8.8675 0.8 4
Unchecked
CHEMBL612545
 IC50 9.1 9.05 0.8 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 1.97 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
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 = 0.9 nM 9.05 Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub... 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 = 2.2 nM 8.66 Inhibition of recombinant human His-tagged TRKA cytoplasmic domain (441 to 796 r... 35486994
High affinity nerve growth factor receptor IC50 = 2.2 nM 8.66 Inhibition of TRKA G595R 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
35486994 10.1016/j.ejmech.2022.114406 ADMET 1

Data from ChEMBL 36 via Core Engine