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Compound Detail

CHEMBL5178546

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O=C(C[C@@H]1CCCCN1)Cn1cnc2cc(Cl)c(F)cc2c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5178546
Phase Preclinical
Structure Type MOL
InChI Key LZMOBHASNVDDQN-JTQLQIEISA-N
1
Targets
8
Activities
2
Assay Types
0
PK Parameters
7
Publications
0
Known Names

Molecular Properties

337.8
MW (Da)
2.29
ALogP
5
HBA
1
HBD
64.0
PSA (Ų)
0.93
QED
0
Ro5 Violations
4
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C16H17ClFN3O2
MW 337.78
Aromatic Rings 2
Heavy Atoms 23
NP-Likeness -0.88

Activity Summary

Kd 7 meas. best 7.52
IC50 1 meas. best 6.75

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Kd 7.52 6.4825 30.3 4
Unchecked
CHEMBL612545
 IC50 6.75 6.75 180.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Kd = 30.3 nM 7.52 Binding affinity to methicillin-resistant Staphylococcus aureus ProRS expressed ... 36394909
Unchecked Kd = 67.5 nM 7.17 Binding affinity to methicillin-resistant Staphylococcus aureus ProRS expressed ... 36394909
Unchecked IC50 = 180.0 nM 6.75 Inhibition of methicillin-resistant Staphylococcus aureus ProRS expressed in Esc... 36394909
Unchecked Kd = 691.0 nM 6.16 Binding affinity to methicillin-resistant Staphylococcus aureus ProRS expressed ... 36394909
Unchecked Kd = 8330.0 nM 5.08 Binding affinity to methicillin-resistant Staphylococcus aureus ProRS expressed ... 36394909

Literature References

PubMed DOI Target Context # Activities
36394909 10.1021/acs.jmedchem.2c01496 Unchecked 12
36394909 10.1021/acs.jmedchem.2c01496 Staphylococcus aureus 10
36394909 10.1021/acs.jmedchem.2c01496 Escherichia coli 6
36394909 10.1021/acs.jmedchem.2c01496 Shigella flexneri 1
36394909 10.1021/acs.jmedchem.2c01496 Salmonella typhi 1
36394909 10.1021/acs.jmedchem.2c01496 HepG2 1
36394909 10.1021/acs.jmedchem.2c01496 ADMET 1

Data from ChEMBL 36 via Core Engine