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Compound Detail

CHEMBL4857059

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CC1(C)c2[nH]nc(NC(=O)c3ccccc3)c2CN1Cc1cccc([N+](=O)[O-])c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4857059
Phase Preclinical
Structure Type MOL
InChI Key PJZQGGLMNUXRHY-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

391.4
MW (Da)
3.82
ALogP
5
HBA
2
HBD
104.2
PSA (Ų)
0.51
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H21N5O3
MW 391.43
Aromatic Rings 3
Heavy Atoms 29
NP-Likeness -1.30

Activity Summary

IC50 1 meas. best 6.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
High affinity nerve growth factor receptor
CHEMBL2815
 IC50 6.22 6.22 600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
High affinity nerve growth factor receptor IC50 = 600.0 nM 6.22 Inhibition of N-terminal GST-tagged human TRKA (436 to 790 residues) expressed i... 34171657

Literature References

PubMed DOI Target Context # Activities
34171657 10.1016/j.ejmech.2021.113627 High affinity nerve growth factor receptor 1

Data from ChEMBL 36 via Core Engine