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Compound Detail

CHEMBL417759

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C/N=C1\C(=O)c2ccnc(-c3ccccc3[N+](=O)[O-])c2C(O)=C1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL417759
Phase Preclinical
Structure Type MOL
InChI Key ABEDUUWULKAIPM-JXAWBTAJSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

388.2
MW (Da)
3.55
ALogP
6
HBA
1
HBD
105.7
PSA (Ų)
0.63
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H10BrN3O4
MW 388.18
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.31

Activity Summary

IC50 1 meas. best 5.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lepidium sativum
CHEMBL612381
 IC50 5.0 5.0 10000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lepidium sativum IC50 = 10000.0 nM 5.0 In vitro root inhibition activity using seedlings of Lepidium sativum 1905760

Literature References

PubMed DOI Target Context # Activities
1905760 10.1021/jm00110a018 Bacillus subtilis 3
1905760 10.1021/jm00110a018 Lepidium sativum 2

Data from ChEMBL 36 via Core Engine