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Compound Detail

CHEMBL1609908

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CCCCn1c(=O)c(C(=O)Nc2nc3ccccc3[nH]2)c(O)c2ccccc21
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1609908
Phase Preclinical
Structure Type MOL
InChI Key IFKYFMJMLNTCEQ-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
8
PK Parameters
2
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.64
ALogP
5
HBA
3
HBD
100.0
PSA (Ų)
0.50
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H20N4O3
MW 376.42
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.01

Activity Summary

IC50 3 meas. best 6.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Streptococcus pneumoniae
CHEMBL347
 IC50 6.1 5.9633 800.0 3

Pharmacokinetic Data

Parameter Value Units Species
AUC 6990.0 ng.hr.mL-1 Rattus norvegicus
AUC 12400.0 ng.hr.mL-1 Rattus norvegicus
CL 3.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1.2 ug/hr Rattus norvegicus
F 35.0 % Rattus norvegicus
T1/2 18.8 hr Rattus norvegicus
T1/2 4.0 hr Rattus norvegicus
Tmax 6.0 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Streptococcus pneumoniae IC50 = 800.0 nM 6.1 Antibacterial activity against Streptococcus pneumoniae ATCC 700904 32146051
Streptococcus pneumoniae IC50 = 920.0 nM 6.04 Antibacterial activity against Streptococcus pneumoniae ATCC 49617 32146051
Streptococcus pneumoniae IC50 = 1800.0 nM 5.75 Antibacterial activity against Streptococcus pneumoniae ATCC BAA1663 32146051

Literature References

PubMed DOI Target Context # Activities
32146051 10.1016/j.bmcl.2020.127071 ADMET 9
32146051 10.1016/j.bmcl.2020.127071 Streptococcus pneumoniae 3

Data from ChEMBL 36 via Core Engine