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Compound Detail

CHEMBL293972

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COC1=C(N)C(=O)c2c(ccnc2-c2ccc(N)cc2)C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL293972
Phase Preclinical
Structure Type MOL
InChI Key NDECNIKKLNEDOB-UHFFFAOYSA-N
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

295.3
MW (Da)
1.53
ALogP
6
HBA
2
HBD
108.3
PSA (Ų)
0.81
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 C16H13N3O3
MW 295.30
Aromatic Rings 2
Heavy Atoms 22
NP-Likeness 0.64

Activity Summary

IC50 1 meas. best 4.81

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Lepidium sativum
CHEMBL612381
 IC50 4.81 4.81 15490.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Lepidium sativum IC50 = 15490.0 nM 4.81 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