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Compound Detail

CHEMBL1094849

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N=c1oc2cc(O)ccc2cc1C(=O)NCCNC(=O)c1cc2ccc(O)cc2oc1=N
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1094849
Phase Preclinical
Structure Type MOL
InChI Key NGBKUARVACOIHD-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
1
Publications
0
Known Names

Molecular Properties

434.4
MW (Da)
1.71
ALogP
8
HBA
6
HBD
172.6
PSA (Ų)
0.26
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 C22H18N4O6
MW 434.41
Aromatic Rings 4
Heavy Atoms 32
NP-Likeness -0.16

Activity Summary

IC50 1 meas. best 4.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.0 4.0 100000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of sheep brain dynamin 1 by malachite green GTPase assay 20426422

Literature References

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

Data from ChEMBL 36 via Core Engine