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Compound Detail

CHEMBL3265378

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COc1ccc(Cn2c(NCCNC(=N)N)nc(=O)n(Cc3ccc4c(c3)OCO4)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265378
Phase Preclinical
Structure Type MOL
InChI Key FJDHNMFPDVREPH-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
0.13
ALogP
10
HBA
4
HBD
158.5
PSA (Ų)
0.19
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H25N7O5
MW 467.49
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.72

Activity Summary

EC50 1 meas. best 10.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 EC50 10.41 10.41 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus EC50 = 0.039 nM 10.41 Analgesic activity in C57Bl/6 mouse assessed as inhibition of Bv8-induced decrea... 24852280

Literature References

PubMed DOI Target Context # Activities
24852280 10.1016/j.ejmech.2014.05.030 Mus musculus 2

Data from ChEMBL 36 via Core Engine