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Compound Detail

CHEMBL5195033

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Cc1ccc(-c2cnn3ccc(N4CCC[C@@H]4c4cc(F)ccc4F)nc23)cn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5195033
Phase Preclinical
Structure Type MOL
InChI Key HOUPVYQTKKURFZ-HXUWFJFHSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
4.72
ALogP
5
HBA
0
HBD
46.3
PSA (Ų)
0.51
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H19F2N5
MW 391.43
Aromatic Rings 4
Heavy Atoms 29
NP-Likeness -1.57

Activity Summary

IC50 6 meas. best 8.72

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.72 8.31 1.9 2
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 8.38 7.9825 4.2 4

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 1.9 nM 8.72 Inhibition of TRKA G696A mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 4.2 nM 8.38 Inhibition of TRKA G595R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 6.6 nM 8.18 Inhibition of TRKA G667C mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 6.7 nM 8.17 Inhibition of TRKA G623R mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
Unchecked IC50 = 12.7 nM 7.9 Inhibition of TRKA F589L mutant (unknown origin) using TK-sub biotin peptide sub... 35486994
High affinity nerve growth factor receptor IC50 = 63.1 nM 7.2 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