Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL2424928

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
O=c1ccc2ncc(F)c3c2n1C[C@@]3(O)CN1CCC(NCc2cc3c(cn2)OCCO3)CC1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2424928
Phase Preclinical
Structure Type MOL
InChI Key VJVBZXRLYHVXIQ-DEOSSOPVSA-N
1
Targets
4
Activities
1
Assay Types
23
PK Parameters
17
Publications
0
Known Names

Molecular Properties

467.5
MW (Da)
1.16
ALogP
9
HBA
2
HBD
101.7
PSA (Ų)
0.58
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 C24H26FN5O4
MW 467.50
Aromatic Rings 3
Heavy Atoms 34
NP-Likeness -0.63

Activity Summary

IC50 4 meas. best 6.35

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.35 5.825 448.0 2

Pharmacokinetic Data

Parameter Value Units Species
AUC 50000.0 ng.hr.mL-1 Mus musculus
AUC 1920.0 ng.hr.mL-1 Macaca fascicularis
AUC 2820.0 ng.hr.mL-1 Canis lupus familiaris
AUC 460.0 ng.hr.mL-1 Rattus norvegicus
CL 0.5 mL.min-1.g-1 Homo sapiens
CL 1.6 mL.min-1.g-1 Macaca mulatta
CL 0.5 mL.min-1.g-1 Canis lupus familiaris
CL 0.5 mL.min-1.g-1 Rattus norvegicus
CL 15.0 % Macaca fascicularis
CL 27.0 % Canis lupus familiaris
CL 50.0 % Macaca fascicularis
CL 50.0 % Canis lupus familiaris
CL 100.0 % Rattus norvegicus
CL 25.1 mL.min-1.kg-1 Macaca fascicularis
CL 18.1 mL.min-1.kg-1 Canis lupus familiaris
CL 62.2 mL.min-1.kg-1 Rattus norvegicus
Cmax 17112.3 nM Mus musculus
F 55.0 % Macaca fascicularis
F 63.0 % Canis lupus familiaris
F 34.0 % Rattus norvegicus
T1/2 2.3 hr Macaca fascicularis
T1/2 7.1 hr Canis lupus familiaris
T1/2 3.1 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 448.0 nM 6.35 Inhibition of Staphylococcus aureus DNA gyrase 28610977
Unchecked IC50 = 4960.0 nM 5.3 Inhibition of Staphylococcus aureus DNA topoisomerase 4 28610977

Literature References

PubMed DOI Target Context # Activities
23968823 10.1016/j.bmcl.2013.07.013 Canis familiaris 8
23968823 10.1016/j.bmcl.2013.07.013 Cynomolgus monkey 7
23968823 10.1016/j.bmcl.2013.07.013 Rattus norvegicus 6
28610977 10.1016/j.bmcl.2017.06.009 Staphylococcus aureus 5
23968823 10.1016/j.bmcl.2013.07.013 Plasma 4
23968823 10.1016/j.bmcl.2013.07.013 Streptococcus pneumoniae 3
23968823 10.1016/j.bmcl.2013.07.013 Mus musculus 2
28610977 10.1016/j.bmcl.2017.06.009 Unchecked 2
23968823 10.1016/j.bmcl.2013.07.013 Voltage-gated inwardly rectifying potassium channel KCNH2 2
23968823 10.1016/j.bmcl.2013.07.013 Liver microsomes 2
23968823 10.1016/j.bmcl.2013.07.013 Liver 1
23968823 10.1016/j.bmcl.2013.07.013 Staphylococcus aureus 1
23968823 10.1016/j.bmcl.2013.07.013 Haemophilus influenzae 1
23968823 10.1016/j.bmcl.2013.07.013 Unchecked 1
23968823 10.1016/j.bmcl.2013.07.013 ADMET 1
28610977 10.1016/j.bmcl.2017.06.009 Voltage-gated inwardly rectifying potassium channel KCNH2 1
28610977 10.1016/j.bmcl.2017.06.009 Streptococcus pyogenes 1

Data from ChEMBL 36 via Core Engine