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Compound Detail

CHEMBL3742346

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O=C(NCCc1ccc(O)cc1)c1cn(CCc2ccc(O)c(Br)c2)nn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3742346
Phase Preclinical
Structure Type MOL
InChI Key YQNQJBWLIZMQNV-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

431.3
MW (Da)
2.67
ALogP
6
HBA
3
HBD
100.3
PSA (Ų)
0.53
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 C19H19BrN4O3
MW 431.29
Aromatic Rings 3
Heavy Atoms 27
NP-Likeness -0.96

Activity Summary

EC50 3 meas. best 4.16

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Pseudoalteromonas ulvae
CHEMBL4296595
 EC50 4.16 4.16 69300.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Pseudoalteromonas ulvae EC50 = 69300.0 nM 4.16 Antibiofilm activity against Pseudoalteromonas ulvae TC14 assessed as reduction ... 26564265

Literature References

PubMed DOI Target Context # Activities
26564265 10.1016/j.bmcl.2015.10.073 ADMET 5
26564265 10.1016/j.bmcl.2015.10.073 Pseudoalteromonas lipolytica 2
26564265 10.1016/j.bmcl.2015.10.073 Pseudoalteromonas ulvae 2
26564265 10.1016/j.bmcl.2015.10.073 Paracoccus sp. 2

Data from ChEMBL 36 via Core Engine