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Compound Detail

CHEMBL5090908

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FC(F)(F)c1cc(NCc2cn(-c3ccc(Oc4ccccc4)cc3)nn2)ccn1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5090908
Phase Preclinical
Structure Type MOL
InChI Key QWSDRNYEGNKRGV-UHFFFAOYSA-N
4
Targets
5
Activities
1
Assay Types
3
PK Parameters
17
Publications
0
Known Names

Molecular Properties

411.4
MW (Da)
5.09
ALogP
6
HBA
1
HBD
64.9
PSA (Ų)
0.48
QED
1
Ro5 Violations
6
Rot. Bonds

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C21H16F3N5O
MW 411.39
Aromatic Rings 4
Heavy Atoms 30
NP-Likeness -1.75

Activity Summary

IC50 5 meas. best 7.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Transcriptional regulator MvfR
CHEMBL2424500
 IC50 7.96 7.96 11.0 2
Pseudomonas aeruginosa
CHEMBL348
 IC50 6.7 6.7 200.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.82 4.82 15000.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.69 4.69 20300.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 2.817 hr Homo sapiens
T1/2 0.1667 hr Mus musculus
T1/2 1.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Transcriptional regulator MvfR IC50 = 11.0 nM 7.96 Inhibition of PqsR-mediated quorum sensing system in Pseudomonas aeruginosa PAO1... 38801798
Transcriptional regulator MvfR IC50 = 11.0 nM 7.96 Inverse agonist activity at Pseudomonas aeruginosa PqsR extracted from Escherich... 39042991
Pseudomonas aeruginosa IC50 = 200.0 nM 6.7 Antivirulence activity against Pseudomonas aeruginosa PA14 assessed as inhibitio... 39042991
Cytochrome P450 3A4 IC50 = 15000.0 nM 4.82 Inhibition of CYP3A4 (unknown origin) 39042991
Cytochrome P450 2C19 IC50 = 20300.0 nM 4.69 Inhibition of CYP2C19 (unknown origin) 39042991

Literature References

PubMed DOI Target Context # Activities
39042991 10.1016/j.ejmech.2024.116685 ADMET 4
39042991 10.1016/j.ejmech.2024.116685 No relevant target 2
39042991 10.1016/j.ejmech.2024.116685 HepG2 2
39042991 10.1016/j.ejmech.2024.116685 HEK293 2
39042991 10.1016/j.ejmech.2024.116685 Cytochrome P450 2C19 1
34520957 10.1016/j.ejmech.2021.113797 No relevant target 1
39042991 10.1016/j.ejmech.2024.116685 Cytochrome P450 2C9 1
39042991 10.1016/j.ejmech.2024.116685 Cytochrome P450 1A 1
39042991 10.1016/j.ejmech.2024.116685 Cytochrome P450 2D6 1
39042991 10.1016/j.ejmech.2024.116685 Cytochrome P450 3A4 1
39042991 10.1016/j.ejmech.2024.116685 Voltage-gated inwardly rectifying potassium channel KCNH2 1
39042991 10.1016/j.ejmech.2024.116685 Pseudomonas aeruginosa 1
39042991 10.1016/j.ejmech.2024.116685 Transcriptional regulator MvfR 1
38801798 10.1016/j.ejmech.2024.116525 Transcriptional regulator MvfR 1
34520957 10.1016/j.ejmech.2021.113797 HEK293 1
34520957 10.1016/j.ejmech.2021.113797 HepG2 1
34520957 10.1016/j.ejmech.2021.113797 ADMET 1

Data from ChEMBL 36 via Core Engine