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Compound Detail

CHEMBL1098763

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N=c1oc2c(O)cccc2cc1C(=O)NCCCNC(=O)c1cc2cccc(O)c2oc1=N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1098763
Phase Preclinical
Structure Type MOL
InChI Key NKEWQXUSKCGFTE-UHFFFAOYSA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

448.4
MW (Da)
2.10
ALogP
8
HBA
6
HBD
172.6
PSA (Ų)
0.25
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H20N4O6
MW 448.44
Aromatic Rings 4
Heavy Atoms 33
NP-Likeness -0.24

Activity Summary

IC50 4 meas. best 4.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Dynamin-2
CHEMBL5812
 IC50 4.46 4.39 34800.0 2
Unchecked
CHEMBL612545
 IC50 4.44 4.44 36600.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Dynamin-2 IC50 = 34800.0 nM 4.46 Inhibition of recombinant dynamin 2 expressed in Sf9 cells by malachite green GT... 20426422
Unchecked IC50 = 36600.0 nM 4.44 Inhibition of sheep brain dynamin 1 by malachite green GTPase assay 20426422
Unchecked IC50 = 36600.0 nM 4.44 Inhibition of full-length native sheep brain dynamin 1 assessed as reduction in ... -
Dynamin-2 IC50 = 48200.0 nM 4.32 Inhibition of dynamin 2-mediated receptor-induced endocytosis in human U2OS cell... 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
20426422 10.1021/jm100119c U2OS 1

Data from ChEMBL 36 via Core Engine