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Compound Detail

CHEMBL445719

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CCN(CC)C(=O)CN1C(=O)C(=O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL445719
Phase Preclinical
Structure Type MOL
InChI Key FTQMKQIIUAKCAM-UHFFFAOYSA-N
1
Targets
3
Activities
2
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

260.3
MW (Da)
1.08
ALogP
3
HBA
0
HBD
57.7
PSA (Ų)
0.76
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C14H16N2O3
MW 260.29
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.36

Activity Summary

Ki 2 meas. best 4.54
IC50 1 meas. best 4.98

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.98 4.98 10500.0 1
Unchecked
CHEMBL612545
 Ki 4.54 4.47 29000.0 2

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10500.0 nM 4.98 Inhibition of Escherichia coli N5-CAIR synthetase by phosphate assay 19362848
Unchecked Ki = 29000.0 nM 4.54 Inhibition of Escherichia coli N5-CAIR synthetase using variable amount of amino... 19362848
Unchecked Ki = 40000.0 nM 4.4 Inhibition of Escherichia coli N5-CAIR synthetase using variable amount of ATP a... 19362848

Literature References

PubMed DOI Target Context # Activities
19362848 10.1016/j.bmc.2009.03.043 Unchecked 3
19362848 10.1016/j.bmc.2009.03.043 Bifunctional phosphoribosylaminoimidazole carboxylase/phosphoribosylaminoimidazole succinocarboxamide synthetase 1

Data from ChEMBL 36 via Core Engine