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Compound Detail

CHEMBL292142

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COC1=C(N)C(=O)c2c(ccnc2-c2cccc([N+](=O)[O-])c2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL292142
Phase Preclinical
Structure Type MOL
InChI Key XDDFTXQWUCPBFT-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

325.3
MW (Da)
1.85
ALogP
7
HBA
1
HBD
125.4
PSA (Ų)
0.67
QED
0
Ro5 Violations
3
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H11N3O5
MW 325.28
Aromatic Rings 2
Heavy Atoms 24
NP-Likeness -0.04

Activity Summary

IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lepidium sativum
CHEMBL612381
 IC50 5.19 5.19 6430.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lepidium sativum IC50 = 6430.0 nM 5.19 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