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Compound Detail

CHEMBL199469

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N#C/C(=C\c1cc(O)c(O)c(O)c1)C(=O)NCCCNC(=O)/C(C#N)=C/c1cc(O)c(O)c(O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL199469
Phase Preclinical
Structure Type MOL
InChI Key AAPVOSBVTLGGOU-VHUAAIQRSA-N
2
Targets
3
Activities
2
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

480.4
MW (Da)
1.06
ALogP
10
HBA
8
HBD
227.2
PSA (Ų)
0.12
QED
1
Ro5 Violations
8
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O8
MW 480.43
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.10

Activity Summary

IC50 2 meas. best 6.3
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 EC50 6.3 6.3 500.0 1
Unchecked
CHEMBL612545
 IC50 6.3 6.3 500.0 1
Dynamin-1
CHEMBL4958
 IC50 5.77 5.77 1700.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked EC50 = 500.0 nM 6.3 Ring stabilizer activity at full-length native sheep brain dynamin 1 assessed as... -
Unchecked IC50 = 500.0 nM 6.3 Inhibition of helical full-length native sheep brain dynamin 1 assessed as reduc... -
Dynamin-1 IC50 = 1700.0 nM 5.77 Inhibitory activity against dynamin1 GTPase expressed in sheep brain 16302817

Literature References

PubMed DOI Target Context # Activities
16302817 10.1021/jm040208l Dynamin-1 1

Data from ChEMBL 36 via Core Engine