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Compound Detail

CHEMBL67592

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COc1ccc2c(c1)c1c(C)c3c[n+](C)ccc3c(C)c1n2C.[I-]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL67592
Phase Preclinical
Structure Type MOL
InChI Key FCYDLHSTLJWDAF-UHFFFAOYSA-M
Parent Compound CHEMBL1179280
Active Moiety CHEMBL1179280
1
Targets
1
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

305.4
MW (Da)
3.93
ALogP
2
HBA
0
HBD
18.0
PSA (Ų)
0.49
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H21IN2O
MW 432.31
Aromatic Rings 4
Heavy Atoms 23
NP-Likeness 0.34

Activity Summary

IC50 1 meas. best 4.37

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.37 4.37 43000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 43000.0 nM 4.37 Inhibition of Escherichia coli DdlB assessed as residual activity of the enzyme ... 21831641

Literature References

PubMed DOI Target Context # Activities
8035425 10.1021/jm00040a010 Homo sapiens 3
21831641 10.1016/j.bmc.2011.07.020 Unchecked 2
21831641 10.1016/j.bmc.2011.07.020 Escherichia coli 2
21831641 10.1016/j.bmc.2011.07.020 Staphylococcus aureus 2
8035425 10.1021/jm00040a010 Unchecked 1

Data from ChEMBL 36 via Core Engine