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Compound Detail

CHEMBL4457234

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CCc1nnc(NC(=O)[C@@H]2CCCNN2C(=O)[C@H](CC2CCCC2)CN(O)C=O)s1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4457234
Phase Preclinical
Structure Type MOL
InChI Key OMFWYKXGCJGPTL-CABCVRRESA-N
2
Targets
3
Activities
1
Assay Types
7
PK Parameters
7
Publications
0
Known Names

Molecular Properties

438.6
MW (Da)
1.58
ALogP
8
HBA
3
HBD
127.8
PSA (Ų)
0.30
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H30N6O4S
MW 438.55
Aromatic Rings 1
Heavy Atoms 30
NP-Likeness -1.07

Activity Summary

IC50 3 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 9.4 9.05 0.4 2
Peptide deformylase
CHEMBL2010635
 IC50 9.0 9.0 1.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 2143.0 ng.hr.mL-1 Rattus norvegicus
AUC 1580.0 ng.hr.mL-1 Rattus norvegicus
CL 20.0 mL.min-1.kg-1 Rattus norvegicus
Cmax 1621.25 nM Rattus norvegicus
F 36.0 % Rattus norvegicus
T1/2 6.7 hr Rattus norvegicus
T1/2 4.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 0.4 nM 9.4 Inhibition of Streptococcus pneumoniae PDF by absorbance detection assay 31160176
Peptide deformylase IC50 = 1.0 nM 9.0 Inhibition of Staphylococcus aureus PDF by absorbance detection assay 31160176
Unchecked IC50 = 2.0 nM 8.7 Inhibition of Haemophilus influenzae PDF by absorbance detection assay 31160176

Literature References

PubMed DOI Target Context # Activities
31160176 10.1016/j.bmcl.2019.05.028 ADMET 8
31160176 10.1016/j.bmcl.2019.05.028 Streptococcus pneumoniae 5
31160176 10.1016/j.bmcl.2019.05.028 Unchecked 2
31160176 10.1016/j.bmcl.2019.05.028 Staphylococcus aureus 2
31160176 10.1016/j.bmcl.2019.05.028 Haemophilus influenzae 2
31160176 10.1016/j.bmcl.2019.05.028 No relevant target 2
31160176 10.1016/j.bmcl.2019.05.028 Peptide deformylase 1

Data from ChEMBL 36 via Core Engine