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Compound Detail

CHEMBL4203336

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Cc1cc(C)cc(S(=O)(=O)n2c(SCC(=O)Nc3ccc(S(N)(=O)=O)cc3)nc3ccccc32)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4203336
Phase Preclinical
Structure Type MOL
InChI Key UQPHCFHWXAYPSB-UHFFFAOYSA-N
2
Targets
7
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

530.6
MW (Da)
3.27
ALogP
8
HBA
2
HBD
141.2
PSA (Ų)
0.35
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 C23H22N4O5S3
MW 530.65
Aromatic Rings 4
Heavy Atoms 35
NP-Likeness -1.95

Activity Summary

EC50 6 meas. best 7.62
IC50 1 meas. best 7.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.62 7.62 24.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.3 7.3 50.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 7.22 6.428 60.0 5

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 24.0 nM 7.62 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as reduc... 29291935
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 50.0 nM 7.3 Inhibition of recombinant wild-type HIV-1 3B reverse transcriptase p66/p51 RNA-d... 29291935
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 60.0 nM 7.22 Inhibition of reverse transcriptase E138K mutant in HIV1 infected in human MT4 c... 29291935
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 73.0 nM 7.14 Inhibition of reverse transcriptase L100I mutant in HIV1 infected in human MT4 c... 29291935
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 670.0 nM 6.17 Inhibition of reverse transcriptase K103N mutant in HIV1 infected in human MT4 c... 29291935
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1560.0 nM 5.81 Inhibition of reverse transcriptase Y188L mutant in HIV1 infected in human MT4 c... 29291935
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1580.0 nM 5.8 Inhibition of reverse transcriptase F227L/V106A double mutant in HIV1 infected i... 29291935

Literature References

PubMed DOI Target Context # Activities
29291935 10.1016/j.bmc.2017.12.033 Human immunodeficiency virus type 1 reverse transcriptase 8
29291935 10.1016/j.bmc.2017.12.033 Human immunodeficiency virus 1 1
29291935 10.1016/j.bmc.2017.12.033 MT4 1
29291935 10.1016/j.bmc.2017.12.033 Unchecked 1
29291935 10.1016/j.bmc.2017.12.033 Human immunodeficiency virus 2 1

Data from ChEMBL 36 via Core Engine