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Compound Detail

CHEMBL5196625

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FCCOc1ccc(F)cc1[C@H]1CCCN1c1ccn2ncc(-c3cn[nH]c3)c2n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5196625
Phase Preclinical
Structure Type MOL
InChI Key FXVCLKXUKQGHEV-GOSISDBHSA-N
2
Targets
6
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

410.4
MW (Da)
3.95
ALogP
6
HBA
1
HBD
71.3
PSA (Ų)
0.52
QED
0
Ro5 Violations
6
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20F2N6O
MW 410.43
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 9.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.22 9.055 0.6 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 9.1 8.8875 0.8 4

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.8067 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.6 nM 9.22 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 = 1.3 nM 8.89 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
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 = 1.5 nM 8.82 Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 1.8 nM 8.74 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
35486994 10.1016/j.ejmech.2022.114406 ADMET 1

Data from ChEMBL 36 via Core Engine