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Compound Detail

CHEMBL3818057

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NS(=O)(=O)c1ccc(-c2ccc(Cn3cc(O)c(=O)c(C(=O)O)c3)cc2)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3818057
Phase Preclinical
Structure Type MOL
InChI Key ITQGYJSLTCSCLX-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

400.4
MW (Da)
1.61
ALogP
6
HBA
3
HBD
139.7
PSA (Ų)
0.59
QED
0
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C19H16N2O6S
MW 400.41
Aromatic Rings 3
Heavy Atoms 28
NP-Likeness -0.72

Activity Summary

IC50 6 meas. best 6.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 6.19 6.018 650.0 5
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 5.92 5.92 1200.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 650.0 nM 6.19 Inhibition of HIV-1 RT-RNase H activity expressed in Escherichia coli JM109 usin... 27094954
Unchecked IC50 = 650.0 nM 6.19 Inhibition of HIV reverse transcriptase RNase H activity 31324562
Unchecked IC50 = 1000.0 nM 6.0 Inhibition of HIV-1 RT-RNase H activity expressed in Escherichia coli JM109 usin... 27094954
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1200.0 nM 5.92 Inhibition of HIV-1 RT RNA-dependent DNA polymerase activity expressed in Escher... 27094954
Unchecked IC50 = 1300.0 nM 5.89 Inhibition of HIV-1 RT-RNase H domain fragment expressed in Escherichia coli by ... 27094954
Unchecked IC50 = 1500.0 nM 5.82 Inhibition of HIV-1 RT-RNase H activity expressed in Escherichia coli JM109 usin... 27094954

Literature References

PubMed DOI Target Context # Activities
27094954 10.1021/acs.jmedchem.6b00465 Unchecked 10
27094954 10.1021/acs.jmedchem.6b00465 Human immunodeficiency virus type 1 reverse transcriptase 1
27094954 10.1021/acs.jmedchem.6b00465 Human immunodeficiency virus type 1 integrase 1
31324562 10.1016/j.bmc.2019.07.011 Unchecked 1

Data from ChEMBL 36 via Core Engine