Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL1094214

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
N=c1oc2cc(O)c(O)cc2cc1C(=O)NCCNC(=O)c1cc2cc(O)c(O)cc2oc1=N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094214
Phase Preclinical
Structure Type MOL
InChI Key XZLPFMGUWBWCGR-UHFFFAOYSA-N
1
Targets
4
Activities
2
Assay Types
0
PK Parameters
1
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 -0.13

Activity Summary

EC50 2 meas. best 4.7
IC50 2 meas. best 6.48

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.48 5.85 330.0 2
Unchecked
CHEMBL612545
 EC50 4.7 4.605 20000.0 2

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 full-length native sheep brain dynamin 1 assessed as reduction in ... -
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of sheep brain dynamin 1 by malachite green GTPase assay 20426422
Unchecked EC50 = 20000.0 nM 4.7 Ring stabilizer activity at full-length native sheep brain dynamin 1 assessed as... -
Unchecked EC50 = 31000.0 nM 4.51 Ring stabilizer activity at full-length native sheep brain dynamin 1 assessed as... -

Literature References

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

Data from ChEMBL 36 via Core Engine