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Compound Detail

CHEMBL138969

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CCC1(c2cccs2)Oc2cccnc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL138969
Phase Preclinical
Structure Type MOL
InChI Key TXUABTMIUKWMLO-UHFFFAOYSA-N
4
Targets
9
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

310.4
MW (Da)
3.81
ALogP
5
HBA
0
HBD
44.1
PSA (Ų)
0.72
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 C17H14N2O2S
MW 310.38
Aromatic Rings 3
Heavy Atoms 22
NP-Likeness -1.03

Activity Summary

Ki 6 meas. best 7.35
EC50 2 meas. best 9.82
IC50 1 meas. best 4.69

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
CEM-SS
CHEMBL614548
 EC50 9.82 9.82 0.1 1
Human immunodeficiency virus 3
CHEMBL612359
 EC50 8.92 8.92 1.2 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.35 6.8617 45.0 6
C8166
CHEMBL614533
 IC50 4.69 4.69 20500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
CEM-SS EC50 = 0.15 nM 9.82 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
Human immunodeficiency virus 3 EC50 = 1.2 nM 8.92 The compound was tested for inhibition against HIV-III B from C8 166 cell lines 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 45.0 nM 7.35 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 90.0 nM 7.05 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 90.0 nM 7.05 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 93.0 nM 7.03 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 430.0 nM 6.37 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 475.0 nM 6.32 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
C8166 IC50 = 20500.0 nM 4.69 The compound was tested for inhibition against HIV-III B from C8 166 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
10543890 10.1021/jm990150o C8166 1
10543890 10.1021/jm990150o Human immunodeficiency virus 3 1
10543890 10.1021/jm990150o NSO 1
10543890 10.1021/jm990150o Daudi 1
10543890 10.1021/jm990150o NIH3T3 1
10543890 10.1021/jm990150o ADMET 1

Data from ChEMBL 36 via Core Engine