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Compound Detail

CHEMBL1094850

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N=c1oc2c(O)c(O)ccc2cc1C(=O)NCCNC(=O)c1cc2ccc(O)c(O)c2oc1=N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094850
Phase Preclinical
Structure Type MOL
InChI Key GNUASFZMLHVMHE-UHFFFAOYSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

466.4
MW (Da)
1.12
ALogP
10
HBA
8
HBD
213.1
PSA (Ų)
0.16
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C22H18N4O8
MW 466.41
Aromatic Rings 4
Heavy Atoms 34
NP-Likeness -0.03

Activity Summary

IC50 3 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.48 6.48 330.0 1
Dynamin-2
CHEMBL5812
 IC50 6.36 6.36 440.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 330.0 nM 6.48 Inhibition of sheep brain dynamin 1 by malachite green GTPase assay 20426422
Dynamin-2 IC50 = 440.0 nM 6.36 Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GT... 20426422

Literature References

PubMed DOI Target Context # Activities
20426422 10.1021/jm100119c Dynamin-2 2
20426422 10.1021/jm100119c Unchecked 1
20426422 10.1021/jm100119c Dynamin-1 1

Data from ChEMBL 36 via Core Engine