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Compound Detail

CHEMBL141223

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CCC1(c2cccs2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL141223
Phase Preclinical
Structure Type MOL
InChI Key UWZFTRMFYQUBTO-UHFFFAOYSA-N
2
Targets
8
Activities
3
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

309.4
MW (Da)
4.42
ALogP
4
HBA
0
HBD
31.2
PSA (Ų)
0.70
QED
0
Ro5 Violations
2
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C18H15NO2S
MW 309.39
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -0.77

Activity Summary

Ki 6 meas. best 7.52
EC50 1 meas. best 9.94
IC50 1 meas. best 4.96

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 9.94 9.94 0.1 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.52 6.7617 30.0 6
CEM-SS
CHEMBL614548
 IC50 4.96 4.96 11000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 0.115 nM 9.94 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 30.0 nM 7.52 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 70.0 nM 7.16 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 110.0 nM 6.96 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 300.0 nM 6.52 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 400.0 nM 6.4 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 970.0 nM 6.01 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
CEM-SS IC50 = 11000.0 nM 4.96 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890

Literature References

PubMed DOI Target Context # Activities
10543890 10.1021/jm990150o Human immunodeficiency virus type 1 reverse transcriptase 6
10543890 10.1021/jm990150o CEM-SS 2

Data from ChEMBL 36 via Core Engine