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Compound Detail

CHEMBL4214226

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COc1cccc(CCNC(=O)c2cn(-c3cccc(OC)c3)nn2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4214226
Phase Preclinical
Structure Type MOL
InChI Key NXPJZUQTQISBLP-UHFFFAOYSA-N
1
Targets
2
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

352.4
MW (Da)
2.26
ALogP
6
HBA
1
HBD
78.3
PSA (Ų)
0.71
QED
0
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H20N4O3
MW 352.39
Aromatic Rings 3
Heavy Atoms 26
NP-Likeness -1.73

Activity Summary

EC50 2 meas. best 4.09

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudoalteromonas ulvae
CHEMBL4296595
 EC50 4.09 4.09 80600.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudoalteromonas ulvae EC50 = 80600.0 nM 4.09 Anti-biofilm activity against Pseudoalteromonas ulvae TC14 assessed as inhibitio... 29198862

Literature References

PubMed DOI Target Context # Activities
29198862 10.1016/j.bmcl.2017.11.039 Paracoccus sp. 1
29198862 10.1016/j.bmcl.2017.11.039 Pseudoalteromonas lipolytica 1
29198862 10.1016/j.bmcl.2017.11.039 Pseudoalteromonas ulvae 1

Data from ChEMBL 36 via Core Engine