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Compound Detail

CHEMBL4444276

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OCC[C@H](Nc1nc(Nc2cc(C3CC3)[nH]n2)c2sccc2n1)c1ccc(F)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4444276
Phase Preclinical
Structure Type MOL
InChI Key XZPPFNSRAXFRIK-HNNXBMFYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

424.5
MW (Da)
4.71
ALogP
7
HBA
4
HBD
98.8
PSA (Ų)
0.33
QED
0
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21FN6OS
MW 424.51
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.37

Activity Summary

IC50 1 meas. best 7.23

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 7.23 7.23 59.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 59.0 nM 7.23 Inhibition of TRK (unknown origin) 31077998

Literature References

PubMed DOI Target Context # Activities
31077998 10.1016/j.ejmech.2019.04.053 Unchecked 1

Data from ChEMBL 36 via Core Engine