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Compound Detail

CHEMBL3265377

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COc1ccc(Cn2c(=O)nc(NCCNC(=N)N)n(Cc3ccc(C(F)(F)F)cc3)c2=O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3265377
Phase Preclinical
Structure Type MOL
InChI Key IKFPQYYBLDWWJK-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

491.5
MW (Da)
1.42
ALogP
8
HBA
4
HBD
140.1
PSA (Ų)
0.20
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 C22H24F3N7O3
MW 491.47
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -0.95

Activity Summary

EC50 1 meas. best 10.32

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Mus musculus
CHEMBL375
 EC50 10.32 10.32 0.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Mus musculus EC50 = 0.048 nM 10.32 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