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Compound Detail

CHEMBL2220900

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CCNC(=O)Nc1nc2cc(-c3cnc(C(C)(C)O)nc3)c(F)c([C@H]3CCCO3)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2220900
Phase Preclinical
Structure Type MOL
InChI Key BKUISYCLLXCBJV-CQSZACIVSA-N
2
Targets
3
Activities
1
Assay Types
0
PK Parameters
20
Publications
0
Known Names

Molecular Properties

428.5
MW (Da)
3.38
ALogP
6
HBA
4
HBD
125.0
PSA (Ų)
0.49
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 C21H25FN6O3
MW 428.47
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -0.88

Activity Summary

Ki 3 meas. best 8.05

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL3038482
 Ki 8.05 8.05 9.0 2
Topoisomerase IV
CHEMBL3038508
 Ki 7.92 7.92 12.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase Ki = 9.0 nM 8.05 Inhibition of Staphylococcus aureus DNA gyrase using pBR322 plasmid DNA as subst... 25317480
DNA gyrase Ki = 9.0 nM 8.05 ATPase Assay: The ATP hydrolysis activity of S. aureus DNA gyrase is measured by... -
Topoisomerase IV Ki = 12.0 nM 7.92 ATPase Assay: The conversion of ATP to ADP by S. aureus TopoIV enzyme is coupled... -

Literature References

PubMed DOI Target Context # Activities
25317480 10.1021/jm500563g Staphylococcus aureus 8
26191374 10.1021/acsmedchemlett.5b00196 Plasma 6
26191374 10.1021/acsmedchemlett.5b00196 Staphylococcus aureus 3
25317480 10.1021/jm500563g Rattus norvegicus 3
26191374 10.1021/acsmedchemlett.5b00196 MDCK 2
25317480 10.1021/jm500563g Enterococcus faecium 1
25317480 10.1021/jm500563g Haemophilus influenzae 1
25317480 10.1021/jm500563g Staphylococcus epidermidis 1
25317480 10.1021/jm500563g Moraxella catarrhalis 1
25317480 10.1021/jm500563g DNA gyrase 1
25317480 10.1021/jm500563g Unchecked 1
26191374 10.1021/acsmedchemlett.5b00196 Topoisomerase IV 1
26191374 10.1021/acsmedchemlett.5b00196 DNA gyrase 1
26191374 10.1021/acsmedchemlett.5b00196 Streptococcus pneumoniae 1
26191374 10.1021/acsmedchemlett.5b00196 Enterococcus faecium 1
26191374 10.1021/acsmedchemlett.5b00196 Enterococcus faecalis 1
25317480 10.1021/jm500563g Enterococcus faecalis 1
25317480 10.1021/jm500563g Streptococcus pneumoniae 1
35612311 10.1021/acs.jmedchem.2c00227 Mycobacterium tuberculosis 1
39191032 10.1016/j.ejmech.2024.116785 Mycobacterium tuberculosis 1

Data from ChEMBL 36 via Core Engine