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Compound Detail

CHEMBL5194948

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Cc1cccc(-c2cc(C#N)cc(Oc3c(C(F)(F)F)ccn(Cc4n[nH]c(=O)n4C)c3=O)c2)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5194948
Phase Preclinical
Structure Type MOL
InChI Key MCXDFOKNYPFMIS-UHFFFAOYSA-N
5
Targets
12
Activities
2
Assay Types
15
PK Parameters
10
Publications
0
Known Names

Molecular Properties

481.4
MW (Da)
3.98
ALogP
7
HBA
1
HBD
105.7
PSA (Ų)
0.46
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C24H18F3N5O3
MW 481.43
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.45

Activity Summary

EC50 8 meas. best 7.89
IC50 4 meas. best 7.39

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.89 6.9375 13.0 8
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.39 7.39 41.0 1
Cytochrome P450 3A4
CHEMBL340
 IC50 4.6 4.6 25300.0 1
Cytochrome P450 2C19
CHEMBL3622
 IC50 4.54 4.54 28600.0 1
Cytochrome P450 2C9
CHEMBL3397
 IC50 4.42 4.42 38300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 891.94 ng.hr.mL-1 Rattus norvegicus
AUC 4983.22 ng.hr.mL-1 Rattus norvegicus
AUC 940.41 ng.hr.mL-1 Rattus norvegicus
AUC 6594.05 ng.hr.mL-1 Rattus norvegicus
CL 17.87 mL.min-1.kg-1 Rattus norvegicus
CL 13.19 mL.min-1.kg-1 Rattus norvegicus
Cmax 973.56 nM Rattus norvegicus
Cmax 1211.6 nM Rattus norvegicus
F 140.24 % Rattus norvegicus
MRT 2.48 hr Rattus norvegicus
MRT 13.92 hr Rattus norvegicus
T1/2 1.9 hr Rattus norvegicus
T1/2 8.45 hr Rattus norvegicus
Tmax 0.08 hr Rattus norvegicus
Tmax 6.67 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV-1 IIIB infected in human MT4 cells assessed as re... 35797898
Human immunodeficiency virus 1 EC50 = 13.0 nM 7.89 Antiviral activity against HIV-1 K103N mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 24.0 nM 7.62 Antiviral activity against HIV-1 L100I mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 25.0 nM 7.6 Antiviral activity against HIV-1 E138K mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 41.0 nM 7.39 Inhibition of wild type HIV-1 Reverse transcriptase 35797898
Human immunodeficiency virus 1 EC50 = 58.0 nM 7.24 Antiviral activity against HIV-1 Y181C mutant infected in human MT4 cells assess... 35797898
Human immunodeficiency virus 1 EC50 = 260.0 nM 6.58 Antiviral activity against HIV-1 K103N-Y181C mutant infected in human MT4 cells ... 35797898
Human immunodeficiency virus 1 EC50 = 760.0 nM 6.12 Antiviral activity against HIV-1 Y188L mutant infected in human MT4 cells assess... 35797898
Cytochrome P450 3A4 IC50 = 25300.0 nM 4.6 Inhibition of CYP3A4T (unknown origin) 35797898
Human immunodeficiency virus 1 EC50 = 27530.0 nM 4.56 Antiviral activity against HIV-1 F227L-V106A mutant infected in human MT4 cells ... 35797898
Cytochrome P450 2C19 IC50 = 28600.0 nM 4.54 Inhibition of CYP2C19 (unknown origin) 35797898
Cytochrome P450 2C9 IC50 = 38300.0 nM 4.42 Inhibition of CYP2C9 (unknown origin) 35797898

Literature References

PubMed DOI Target Context # Activities
35797898 10.1016/j.ejmech.2022.114581 ADMET 27
35797898 10.1016/j.ejmech.2022.114581 Human immunodeficiency virus 1 9
35797898 10.1016/j.ejmech.2022.114581 Cytochrome P450 3A4 2
35797898 10.1016/j.ejmech.2022.114581 MT4 1
35797898 10.1016/j.ejmech.2022.114581 Human immunodeficiency virus type 1 reverse transcriptase 1
35797898 10.1016/j.ejmech.2022.114581 Cytochrome P450 1A2 1
35797898 10.1016/j.ejmech.2022.114581 Cytochrome P450 2C9 1
35797898 10.1016/j.ejmech.2022.114581 Cytochrome P450 2C19 1
35797898 10.1016/j.ejmech.2022.114581 Cytochrome P450 2D6 1
35797898 10.1016/j.ejmech.2022.114581 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine