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Compound Detail

CHEMBL4074318

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O=C1/C(=C\c2cccc(OCc3ccccc3)c2)C(C(F)(F)F)=NN1c1ccccc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4074318
Phase Preclinical
Structure Type MOL
InChI Key RKYTYINORAMZFG-QNGOZBTKSA-N
2
Targets
8
Activities
2
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

422.4
MW (Da)
5.61
ALogP
3
HBA
0
HBD
41.9
PSA (Ų)
0.50
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H17F3N2O2
MW 422.41
Aromatic Rings 3
Heavy Atoms 31
NP-Likeness -1.17

Activity Summary

IC50 6 meas. best 5.22
Ki 2 meas. best 4.33

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 5.22 4.86 6000.0 4
LgtC
CHEMBL4295919
 IC50 4.75 4.585 18000.0 2
Unchecked
CHEMBL612545
 Ki 4.33 4.33 46300.0 1
LgtC
CHEMBL4295919
 Ki 4.3 4.3 50000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 6000.0 nM 5.22 Inhibition of Neisseria meningitidis alpha-1,4-galactosyltransferase assessed as... 28462843
Unchecked IC50 = 9000.0 nM 5.05 Inhibition of Neisseria meningitidis alpha-1,4-galactosyltransferase assessed as... 28462843
Unchecked IC50 = 17600.0 nM 4.75 Inhibition of Neisseria meningitidis alpha-1,4-galactosyltransferase assessed as... 28462843
LgtC IC50 = 18000.0 nM 4.75 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676
Unchecked IC50 = 38000.0 nM 4.42 Inhibition of Neisseria meningitidis alpha-1,4-galactosyltransferase assessed as... 28462843
LgtC IC50 = 38000.0 nM 4.42 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676
Unchecked Ki = 46300.0 nM 4.33 Inhibition of Neisseria meningitidis alpha-1,4-galactosyltransferase assessed as... 28462843
LgtC Ki = 50000.0 nM 4.3 Inhibition of recombinant Neisseria meningitidis glycosyltransferase LgtC using ... 29602676

Literature References

PubMed DOI Target Context # Activities
28462843 10.1016/j.bmc.2017.04.006 Unchecked 31
29602676 10.1016/j.bmc.2018.03.006 LgtC 5
29602676 10.1016/j.bmc.2018.03.006 Haemophilus influenzae 3
28462843 10.1016/j.bmc.2017.04.006 Intestinal-type alkaline phosphatase 1

Data from ChEMBL 36 via Core Engine