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Compound Detail

CHEMBL4169973

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COc1cc(C(=O)c2cccc(N(C)C)c2)ccc1OCc1nc(C)c(C)nc1C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4169973
Phase Preclinical
Structure Type MOL
InChI Key SDAXHZFKCNDDCK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

405.5
MW (Da)
4.29
ALogP
6
HBA
0
HBD
64.5
PSA (Ų)
0.55
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H27N3O3
MW 405.50
Aromatic Rings 3
Heavy Atoms 30
NP-Likeness -0.88

Activity Summary

EC50 1 meas. best 4.76

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
PC-12
CHEMBL612556
 EC50 4.76 4.76 17390.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
PC-12 EC50 = 17390.0 nM 4.76 Neuroprotection against CoCl2-induced toxicity in rat PC12 cells 29432947

Literature References

PubMed DOI Target Context # Activities
29432947 10.1016/j.ejmech.2018.01.097 PC-12 1

Data from ChEMBL 36 via Core Engine