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Compound Detail

CHEMBL4649260

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O=C(CCl)Nc1cc(C(F)(F)F)cc(C(F)(F)F)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4649260
Phase Preclinical
Structure Type MOL
InChI Key LEYIUTOAQOUAFG-UHFFFAOYSA-N
1
Targets
3
Activities
1
Assay Types
10
PK Parameters
14
Publications
0
Known Names

Molecular Properties

305.6
MW (Da)
3.90
ALogP
1
HBA
1
HBD
29.1
PSA (Ų)
0.65
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C10H6ClF6NO
MW 305.61
Aromatic Rings 1
Heavy Atoms 19
NP-Likeness -1.46

Activity Summary

IC50 3 meas. best 4.12

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 4.12 4.06 75000.0 2

Pharmacokinetic Data

Parameter Value Units Species
T1/2 4.4 hr -
T1/2 0.8 hr -
T1/2 3.6 hr -
T1/2 5.4 hr -
T1/2 5.5 hr -
T1/2 5.8 hr -
T1/2 50.0 hr -
T1/2 5.8 hr -
T1/2 5.8 hr -
T1/2 72.0 hr -

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 75000.0 nM 4.12 Inhibition of Escherichia coli MurA using UNAG and PEP as substrate preincubated... 30321804
Unchecked IC50 = 100000.0 nM 4.0 Inhibition of Staphylococcus aureus MurA expressed in Escherichia coli using UNA... 30321804

Literature References

PubMed DOI Target Context # Activities
32081630 10.1016/j.bmc.2020.115357 ADMET 7
30321804 10.1016/j.ejmech.2018.10.010 Unchecked 7
32971426 10.1016/j.ejmech.2020.112836 No relevant target 4
38086467 10.1016/j.bmcl.2023.129588 Unchecked 4
32971426 10.1016/j.ejmech.2020.112836 Tyrosine-protein kinase JAK3 3
30321804 10.1016/j.ejmech.2018.10.010 Cathepsin B 2
32081630 10.1016/j.bmc.2020.115357 No relevant target 1
30321804 10.1016/j.ejmech.2018.10.010 ADMET 1
32971426 10.1016/j.ejmech.2020.112836 Tyrosine-protein kinase BTK 1
32971426 10.1016/j.ejmech.2020.112836 Mitogen-activated protein kinase 1 1
32971426 10.1016/j.ejmech.2020.112836 Ribosomal protein S6 kinase alpha-3 1
32971426 10.1016/j.ejmech.2020.112836 Dual specificity mitogen-activated protein kinase kinase 4 1
32971426 10.1016/j.ejmech.2020.112836 Maternal embryonic leucine zipper kinase 1
38086467 10.1016/j.bmcl.2023.129588 ADMET 1

Data from ChEMBL 36 via Core Engine