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Compound Detail

CHEMBL222333

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CCNC(=O)Nc1nc2cc(-c3cccnc3)cc(-c3ncccc3F)c2[nH]1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL222333
Phase Preclinical
Structure Type MOL
InChI Key ASLMIDYEWPPSGH-UHFFFAOYSA-N
3
Targets
4
Activities
1
Assay Types
5
PK Parameters
20
Publications
0
Known Names

Molecular Properties

376.4
MW (Da)
3.97
ALogP
4
HBA
3
HBD
95.6
PSA (Ų)
0.50
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C20H17FN6O
MW 376.40
Aromatic Rings 4
Heavy Atoms 28
NP-Likeness -1.40

Activity Summary

Ki 4 meas. best 8.22

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
DNA gyrase
CHEMBL2094139
 Ki 8.22 8.22 6.0 1
Unchecked
CHEMBL612545
 Ki 8.22 7.93 6.0 2
DNA gyrase
CHEMBL3038482
 Ki 7.85 7.85 14.0 1

Pharmacokinetic Data

Parameter Value Units Species
CL 14.4 mL.min-1.kg-1 Rattus norvegicus
CL 14.0 mL.min-1.kg-1 Rattus norvegicus
F 88.4 % Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus
T1/2 0.7 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
DNA gyrase Ki = 6.0 nM 8.22 Inhibition of aureus Escherichia coli DNA gyrase A2B2 using pBR322 plasmid DNA a... 25317480
Unchecked Ki = 6.0 nM 8.22 Inhibition of Staphylococcus aureus DNA topoisomerase-4 C2E2 using pBR322 plasmi... 25317480
DNA gyrase Ki = 14.0 nM 7.85 Inhibition of Staphylococcus aureus DNA gyrase 18690678
Unchecked Ki = 23.0 nM 7.64 Inhibition of Escherichia coli topoisomerase 4 18690678

Literature References

PubMed DOI Target Context # Activities
17116675 10.1128/aac.00596-06 Staphylococcus aureus 14
17116675 10.1128/aac.00596-06 Enterococcus faecalis 6
17116675 10.1128/aac.00596-06 Streptococcus pneumoniae 5
17116675 10.1128/aac.00596-06 Haemophilus influenzae 5
18690678 10.1021/jm800318d Rattus norvegicus 4
24685546 10.1016/j.bmcl.2014.03.022 Rattus norvegicus 4
18690678 10.1021/jm800318d Streptococcus pneumoniae 4
18690678 10.1021/jm800318d Staphylococcus aureus 3
24685546 10.1016/j.bmcl.2014.03.022 Staphylococcus aureus 3
- 10.6019/CHEMBL3301361 ADMET 3
18690678 10.1021/jm800318d Unchecked 2
24685546 10.1016/j.bmcl.2014.03.022 Streptococcus pneumoniae 2
25317480 10.1021/jm500563g Staphylococcus aureus 2
18690678 10.1021/jm800318d DNA gyrase 1
17116675 10.1128/aac.00596-06 Escherichia coli 1
18690678 10.1021/jm800318d Haemophilus influenzae 1
25317480 10.1021/jm500563g DNA gyrase 1
25317480 10.1021/jm500563g Unchecked 1
25317480 10.1021/jm500563g Streptococcus pneumoniae 1
25317480 10.1021/jm500563g Enterococcus faecalis 1

Data from ChEMBL 36 via Core Engine