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Compound Detail

CHEMBL3544978

ZOLIFLODACIN
🧪 Phase III
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🧪 Phase III
C[C@@H]1CN2c3c(cc4c(N5C(=O)OC[C@@H]5C)noc4c3F)CC3(C(=O)NC(=O)NC3=O)[C@H]2[C@H](C)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3544978
Name ZOLIFLODACIN
Phase Phase III
Structure Type MOL
InChI Key ZSWMIFNWDQEXDT-ZESJGQACSA-N

Known Names

AZD-0914 AZD0914 ETX-0914 ETX0914 Zoliflodacin Zoliflodacina Zoliflodacine
4
Targets
4
Activities
1
Assay Types
11
PK Parameters
20
Publications
7
Known Names
1
Indications
2
Mechanisms

Molecular Properties

487.4
MW (Da)
1.20
ALogP
9
HBA
2
HBD
143.3
PSA (Ų)
0.57
QED
0
Ro5 Violations
1
Rot. Bonds

Drug Information

Molecule Type Small molecule
Chirality Single Enantiomer
USAN Stem -dacin
USAN Year 2015

Extended Properties

Molecular Formula C22H22FN5O7
MW 487.44
Aromatic Rings 2
Heavy Atoms 35
NP-Likeness -0.17

Mechanism of Action

Mechanism Action Type Target Direct Efficacy
Topoisomerase IV inhibitor INHIBITOR Topoisomerase IV ✓ ✓
DNA gyrase inhibitor INHIBITOR DNA gyrase ✓ ✓

Indications

Gonorrhea

Activity Summary

IC50 4 meas. best 6.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase subunit A
CHEMBL1858
 IC50 6.77 6.77 169.0 1
Unchecked
CHEMBL612545
 IC50 6.77 6.77 170.0 1
DNA gyrase
CHEMBL3038482
 IC50 5.37 5.37 4300.0 1
DNA gyrase subunit A/DNA gyrase subunit B
CHEMBL3430898
 IC50 4.5 4.5 32000.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 0.057 mL.min-1.kg-1 Mus musculus
CL 0.022 mL.min-1.kg-1 Rattus norvegicus
CL 0.335 mL.min-1.kg-1 Mus musculus
CL 0.13 mL.min-1.kg-1 Rattus norvegicus
F 43.5 % Mus musculus
F 31.0 % Rattus norvegicus
Fu 0.18 - Homo sapiens
Fu 0.17 - Mus musculus
Fu 0.13 - Rattus norvegicus
T1/2 0.61 hr Mus musculus
T1/2 0.79 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase subunit A IC50 = 169.0 nM 6.77 Fluorescence Polarisation Assay: In a black, 384-well polystyrene assay plate, 3... -
Unchecked IC50 = 170.0 nM 6.77 Inhibition of recombinant Escherichia coli DNA gyrase AB expressed in Escherichi... 32914979
DNA gyrase IC50 = 4300.0 nM 5.37 Inhibition of Staphylococcus aureus ATTC 25923 DNA gyrase 35500229
DNA gyrase subunit A/DNA gyrase subunit B IC50 = 32000.0 nM 4.5 Inhibition of Mycobacterium tuberculosis H37Rv DNA gyrase 35500229

Literature References

PubMed DOI Target Context # Activities
32914979 10.1021/acs.jmedchem.0c01100 ADMET 13
32914979 10.1021/acs.jmedchem.0c01100 Staphylococcus aureus 5
35500229 10.1021/acs.jmedchem.2c00266 Mycobacterium tuberculosis 5
32914979 10.1021/acs.jmedchem.0c01100 Unchecked 3
37506559 10.1016/j.bmc.2023.117381 ADMET 2
35500229 10.1021/acs.jmedchem.2c00266 No relevant target 2
37506559 10.1016/j.bmc.2023.117381 No relevant target 2
35500229 10.1021/acs.jmedchem.2c00266 Unchecked 2
37150058 10.1016/j.ejmech.2023.115413 Chlamydia trachomatis 1
37150058 10.1016/j.ejmech.2023.115413 Mycoplasma genitalium 1
37150058 10.1016/j.ejmech.2023.115413 Neisseria gonorrhoeae 1
37506559 10.1016/j.bmc.2023.117381 Neisseria gonorrhoeae 1
35500229 10.1021/acs.jmedchem.2c00266 Escherichia coli 1
35500229 10.1021/acs.jmedchem.2c00266 Staphylococcus aureus 1
35500229 10.1021/acs.jmedchem.2c00266 DNA gyrase subunit A/DNA gyrase subunit B 1
35500229 10.1021/acs.jmedchem.2c00266 HepG2 1
35500229 10.1021/acs.jmedchem.2c00266 DNA gyrase 1
32914979 10.1021/acs.jmedchem.0c01100 L5178Y 1
32914979 10.1021/acs.jmedchem.0c01100 Escherichia coli 1
32914979 10.1021/acs.jmedchem.0c01100 No relevant target 1

Data from ChEMBL 36 via Core Engine