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Compound Detail

CHEMBL137838

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CCC1(c2ccccc2)Oc2cccnc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL137838
Phase Preclinical
Structure Type MOL
InChI Key GASTXZXBZWXIJZ-UHFFFAOYSA-N
4
Targets
13
Activities
3
Assay Types
0
PK Parameters
9
Publications
0
Known Names

Molecular Properties

304.4
MW (Da)
3.75
ALogP
4
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 C19H16N2O2
MW 304.35
Aromatic Rings 3
Heavy Atoms 23
NP-Likeness -0.42

Activity Summary

Ki 6 meas. best 7.66
EC50 5 meas. best 10.27
IC50 2 meas. best 5.41

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
C8166
CHEMBL614533
 EC50 10.27 10.27 0.1 1
CEM-SS
CHEMBL614548
 EC50 10.16 10.16 0.1 1
Human immunodeficiency virus 3
CHEMBL612359
 EC50 8.5 7.8467 3.2 3
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.66 6.66 22.0 6
CEM-SS
CHEMBL614548
 IC50 5.41 5.41 3900.0 1
C8166
CHEMBL614533
 IC50 5.22 5.22 6000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
C8166 EC50 = 0.054 nM 10.27 The compound was tested for inhibition against HIV-III B from C8 166 cell lines. 10543890
CEM-SS EC50 = 0.069 nM 10.16 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
Human immunodeficiency virus 3 EC50 = 3.17 nM 8.5 The compound was tested for Anti-viral activity of AZT with compound in C8166 ce... 10543890
Human immunodeficiency virus 3 EC50 = 17.0 nM 7.77 The compound was tested in presence of AZT for Anti-viral activity of compound i... 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 22.0 nM 7.66 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 40.0 nM 7.4 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus 3 EC50 = 54.0 nM 7.27 The compound was tested for Anti-viral activity of compound alone in C8166 cells... 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 = 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 = 1500.0 nM 5.82 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
CEM-SS IC50 = 3900.0 nM 5.41 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines. 10543890
Human immunodeficiency virus type 1 reverse transcriptase Ki = 4000.0 nM 5.4 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
C8166 IC50 = 6000.0 nM 5.22 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 Human immunodeficiency virus 3 3
10543890 10.1021/jm990150o CEM-SS 2
10543890 10.1021/jm990150o C8166 2
10543890 10.1021/jm990150o Unchecked 2
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