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Compound Detail

CHEMBL3929927

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Cc1cc(C#N)cc(C)c1Oc1nc(NC2CCN(Cc3ccc(S(N)(=O)=O)cc3)CC2)nc2ccsc12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3929927
Phase Preclinical
Structure Type MOL
InChI Key ZTRXHQCTETXYCC-UHFFFAOYSA-N
5
Targets
38
Activities
2
Assay Types
18
PK Parameters
20
Publications
0
Known Names

Molecular Properties

548.7
MW (Da)
4.70
ALogP
9
HBA
2
HBD
134.2
PSA (Ų)
0.34
QED
1
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H28N6O3S2
MW 548.69
Aromatic Rings 4
Heavy Atoms 38
NP-Likeness -1.75

Activity Summary

EC50 24 meas. best 8.96
IC50 14 meas. best 7.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.96 8.52 1.1 10
NON-PROTEIN TARGET
CHEMBL3879801
 EC50 8.85 8.5414 1.4 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.54 8.3486 2.9 7
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.15 6.858 71.0 10
Voltage-gated inwardly rectifying potassium channel KCNH2
CHEMBL240
 IC50 6.89 6.89 130.0 3
Unchecked
CHEMBL612545
 IC50 6.52 6.52 300.0 1

Pharmacokinetic Data

Parameter Value Units Species
AUC 1675.8 ng.hr.mL-1 Rattus norvegicus
AUC 1720.9 ng.hr.mL-1 Rattus norvegicus
AUC 1668.8 ng.hr.mL-1 Rattus norvegicus
AUC 1756.7 ng.hr.mL-1 Rattus norvegicus
CL 577.3 mL.min-1.g-1 Homo sapiens
CL 519.6 mL.min-1.kg-1 Homo sapiens
CL 577.3 mL.min-1.g-1 Homo sapiens
Cmax 756529.19 nM Rattus norvegicus
Cmax 860048.48 nM Rattus norvegicus
MRT 3.84 hr Rattus norvegicus
MRT 4.16 hr Rattus norvegicus
T1/2 2.51 hr Rattus norvegicus
T1/2 3.6 hr Rattus norvegicus
T1/2 0.04 hr Homo sapiens
T1/2 0.04 hr Homo sapiens
T1/2 1.6 hr Rattus norvegicus
Tmax 1.0 hr Rattus norvegicus
Tmax 0.8 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.1 nM 8.96 Antiviral activity against HIV1 3B infected in human MT4 cells grown under 30 pa... 32293182
Human immunodeficiency virus 1 EC50 = 1.16 nM 8.94 Antiviral activity against HIV1 NL4-3 infected in human TZM-bl cells after 2 day... 30624934
Human immunodeficiency virus 1 EC50 = 1.4 nM 8.85 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 32200201
NON-PROTEIN TARGET EC50 = 1.4 nM 8.85 Antiviral activity against wild type HIV1 3B harboring reverse transcriptase inf... 27541578
NON-PROTEIN TARGET EC50 = 2.9 nM 8.54 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N mutant ... 27541578
NON-PROTEIN TARGET EC50 = 2.9 nM 8.54 Antiviral activity against HIV1 3B harboring reverse transcriptase E138K mutant ... 27541578
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2.91 nM 8.54 Inhibition of HIV1 3B reverse transcriptase K103N mutant infected in human MT4 c... 28481112
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 2.91 nM 8.54 Inhibition of HIV1 3B reverse transcriptase E138K mutant infected in human MT4 c... 28481112
Human immunodeficiency virus 1 EC50 = 2.9 nM 8.54 Antiviral activity against HIV1 harboring RT K103N mutant infected in human MT4 ... 32977301
Human immunodeficiency virus 1 EC50 = 2.9 nM 8.54 Antiviral activity against HIV1 harboring RT E138K mutant infected in human MT4 ... 32977301
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 3.0 nM 8.52 Inhibition of HIV1 3B reverse transcriptase Y188L mutant infected in human MT4 c... 28481112
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 harboring RT Y188L mutant infected in human MT4 ... 32977301
NON-PROTEIN TARGET EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 3B harboring reverse transcriptase Y188L mutant ... 27541578
NON-PROTEIN TARGET EC50 = 3.2 nM 8.49 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 27541578
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 3.25 nM 8.49 Inhibition of HIV1 3B reverse transcriptase Y181C mutant infected in human MT4 c... 28481112
Human immunodeficiency virus 1 EC50 = 3.2 nM 8.49 Antiviral activity against HIV1 harboring RT Y181C mutant infected in human MT4 ... 32977301
NON-PROTEIN TARGET EC50 = 3.4 nM 8.47 Antiviral activity against HIV1 3B harboring reverse transcriptase L100I mutant ... 27541578
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 3.38 nM 8.47 Inhibition of HIV1 3B reverse transcriptase L100I mutant infected in human MT4 c... 28481112
Human immunodeficiency virus 1 EC50 = 3.4 nM 8.47 Antiviral activity against HIV1 harboring RT L100I mutant infected in human MT4 ... 32977301
NON-PROTEIN TARGET EC50 = 4.2 nM 8.38 Antiviral activity against HIV1 3B harboring reverse transcriptase F227L/V106A d... 27541578

Literature References

PubMed DOI Target Context # Activities
27541578 10.1021/acs.jmedchem.6b00738 NON-PROTEIN TARGET 23
28481112 10.1021/acs.jmedchem.7b00332 Unchecked 14
27541578 10.1021/acs.jmedchem.6b00738 Human immunodeficiency virus 1 12
27541578 10.1021/acs.jmedchem.6b00738 ADMET 12
27541578 10.1021/acs.jmedchem.6b00738 Unchecked 10
32293182 10.1021/acs.jmedchem.0c00117 Human immunodeficiency virus type 1 reverse transcriptase 8
28481112 10.1021/acs.jmedchem.7b00332 Human immunodeficiency virus type 1 reverse transcriptase 7
32293182 10.1021/acs.jmedchem.0c00117 Human immunodeficiency virus 1 7
32977301 10.1016/j.ejmech.2020.112811 Human immunodeficiency virus 1 6
32977301 10.1016/j.ejmech.2020.112811 Unchecked 6
31935327 10.1021/acs.jmedchem.9b01769 ADMET 4
30624934 10.1021/acs.jmedchem.8b01656 No relevant target 4
34432448 10.1021/acs.jmedchem.1c01015 ADMET 3
32200201 10.1016/j.ejmech.2020.112237 Unchecked 2
32200201 10.1016/j.ejmech.2020.112237 Human immunodeficiency virus 1 2
27541578 10.1021/acs.jmedchem.6b00738 Mus musculus 2
30624934 10.1021/acs.jmedchem.8b01656 TZM 1
31935327 10.1021/acs.jmedchem.9b01769 Voltage-gated inwardly rectifying potassium channel KCNH2 1
30624934 10.1021/acs.jmedchem.8b01656 Unchecked 1
32293182 10.1021/acs.jmedchem.0c00117 Voltage-gated inwardly rectifying potassium channel KCNH2 1

Data from ChEMBL 36 via Core Engine