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Compound Detail

CHEMBL5192409

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Cc1cc(C)cc(-n2nc(-c3ccc(C(F)(F)F)cc3O)nc2-c2ccccc2O)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5192409
Phase Preclinical
Structure Type MOL
InChI Key INMUTDNBXNPVRS-UHFFFAOYSA-N
0
Targets
2
Activities
1
Assay Types
14
PK Parameters
6
Publications
0
Known Names

Molecular Properties

425.4
MW (Da)
5.65
ALogP
5
HBA
2
HBD
71.2
PSA (Ų)
0.45
QED
1
Ro5 Violations
3
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C23H18F3N3O2
MW 425.41
Aromatic Rings 4
Heavy Atoms 31
NP-Likeness -0.99

Activity Summary

IC50 2 meas.

Pharmacokinetic Data

Parameter Value Units Species
AUC 2929.88 ng.hr.mL-1 Rattus norvegicus
AUC 10182.73 ng.hr.mL-1 Rattus norvegicus
CL 0.0017 (mg/kg)/(ng/ml)/hr Rattus norvegicus
CL 0.0005 (mg/kg)/(ng/ml)/hr Rattus norvegicus
Cmax 759.5 nM Rattus norvegicus
Cmax 16245.5 nM Rattus norvegicus
F 28.78 % Rattus norvegicus
MRT 16.46 hr Rattus norvegicus
MRT 2.84 hr Rattus norvegicus
T1/2 8.82 hr Homo sapiens
T1/2 12.75 hr Rattus norvegicus
T1/2 8.26 hr Rattus norvegicus
Tmax 2.0 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus

Literature References

PubMed DOI Target Context # Activities
35390713 10.1016/j.ejmech.2022.114315 ADMET 24
35390713 10.1016/j.ejmech.2022.114315 PC-12 9
35390713 10.1016/j.ejmech.2022.114315 Rattus norvegicus 8
35390713 10.1016/j.ejmech.2022.114315 Nuclear factor erythroid 2-related factor 2 7
35390713 10.1016/j.ejmech.2022.114315 HaCaT 1
35390713 10.1016/j.ejmech.2022.114315 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine