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Compound Detail

CHEMBL53614

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C/N=C1\C(=O)c2ccnc(Cc3ccccc3)c2C(O)=C1Br
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL53614
Phase Preclinical
Structure Type MOL
InChI Key ITPAWNRGJQXUKN-CYVLTUHYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

357.2
MW (Da)
3.56
ALogP
4
HBA
1
HBD
62.5
PSA (Ų)
0.89
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 C17H13BrN2O2
MW 357.21
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.03

Activity Summary

IC50 1 meas. best 4.52

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lepidium sativum
CHEMBL612381
 IC50 4.52 4.52 30050.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lepidium sativum IC50 = 30050.0 nM 4.52 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