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Compound Detail

CHEMBL37743

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CCOCn1c(Sc2ccccc2)c(C)c(=O)[nH]c1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL37743
Phase Preclinical
Structure Type MOL
InChI Key KXTOSKMEVPRHSY-UHFFFAOYSA-N
3
Targets
7
Activities
2
Assay Types
0
PK Parameters
13
Publications
0
Known Names

Molecular Properties

292.4
MW (Da)
1.99
ALogP
5
HBA
1
HBD
64.1
PSA (Ų)
0.86
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 C14H16N2O3S
MW 292.36
Aromatic Rings 2
Heavy Atoms 20
NP-Likeness -1.00

Activity Summary

EC50 6 meas. best 7.07
IC50 1 meas. best 5.19

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 7.07 6.775 86.0 2
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 6.48 6.48 330.0 2
MT4
CHEMBL388
 EC50 6.48 6.48 330.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.19 5.19 6480.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 86.0 nM 7.07 Antiviral activity against HIV1 NL4-3 infected in human MT4 cells assessed as in... 22652226
MT4 EC50 = 330.0 nM 6.48 Compound was evaluated for effective concentration required to achieve 50% prote... 7540209
Human immunodeficiency virus 1 EC50 = 330.0 nM 6.48 Effective concentration required for 50% protection of MT-4 cells against the cy... 1469700
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 330.0 nM 6.48 Inhibition of HIV-1 reverse transcriptase at 37 degree Centigrade 11170624
MT4 EC50 = 330.0 nM 6.48 Concentration of compound required to achieve 50% protection of MT-4 cells again... 2016729
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 330.0 nM 6.48 Inhibitory concentration against HIV-1 reverse transcriptase 9435895
Human immunodeficiency virus 1 IC50 = 6480.0 nM 5.19 Antiviral activity against HIV1 3B infected in human MT4 cells assessed as prote... 24657566

Literature References

PubMed DOI Target Context # Activities
2016729 10.1021/jm00108a041 MT4 2
22652226 10.1016/j.ejmech.2012.04.038 Human immunodeficiency virus 1 2
7540209 10.1021/jm00012a014 MT4 1
12086483 10.1021/jm010580q Human immunodeficiency virus type 1 reverse transcriptase 1
1469700 10.1021/jm00103a009 Human immunodeficiency virus 1 1
1469700 10.1021/jm00103a009 NON-PROTEIN TARGET 1
1469700 10.1021/jm00103a009 MT4 1
11170624 10.1021/jm000255n Human immunodeficiency virus type 1 reverse transcriptase 1
2016729 10.1021/jm00108a041 Unchecked 1
9435895 10.1021/jm970110p Human immunodeficiency virus type 1 reverse transcriptase 1
22652226 10.1016/j.ejmech.2012.04.038 MT4 1
22652226 10.1016/j.ejmech.2012.04.038 Unchecked 1
24657566 10.1016/j.ejmech.2014.03.013 Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine