Skip to main content
Free research Free research Free compound review with research home and workspace preview
Quick search ChEMBL 36
Compound Detail

CHEMBL139532

Enter ChEMBL ID:
Free Research Context This compound will appear in recent viewed items on the research home for this browser.
Research home View demo workspace
CCC1(c2cccc(C)c2)Oc2ccccc2-n2cccc2C1=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL139532
Phase Preclinical
Structure Type MOL
InChI Key VCKVLWJRJQKJIE-UHFFFAOYSA-N
4
Targets
20
Activities
3
Assay Types
0
PK Parameters
11
Publications
0
Known Names

Molecular Properties

317.4
MW (Da)
4.67
ALogP
3
HBA
0
HBD
31.2
PSA (Ų)
0.69
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 C21H19NO2
MW 317.39
Aromatic Rings 3
Heavy Atoms 24
NP-Likeness -0.39

Activity Summary

IC50 9 meas. best 7.16
Ki 6 meas. best 7.16
EC50 5 meas. best 9.46

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.46 9.46 0.3 1
Human immunodeficiency virus 3
CHEMBL612359
 EC50 9.37 8.0475 0.4 4
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 Ki 7.16 6.3067 70.0 6
Unchecked
CHEMBL612545
 IC50 7.16 7.16 70.0 1
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 IC50 7.0 6.136 100.0 5
Human immunodeficiency virus 3
CHEMBL612359
 IC50 4.28 4.28 52000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.35 nM 9.46 The compound was tested for inhibition against HIV-1 from CEM-SS cell lines 10543890
Human immunodeficiency virus 3 EC50 = 0.425 nM 9.37 The compound was tested for inhibition against HIV-III B from C8 166 cell lines 10543890
Human immunodeficiency virus 3 EC50 = 3.25 nM 8.49 The compound was tested for Anti-viral activity of AZT with compound in C8166 ce... 10543890
Human immunodeficiency virus 3 EC50 = 11.0 nM 7.96 The compound was tested in presence of AZT for Anti-viral of compound in C8166 c... 10543890
Unchecked IC50 = 70.0 nM 7.16 Inhibition of HIV1 RT 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 70.0 nM 7.16 In vitro inhibitory activity against HIV-1 wild type reverse transcriptase (RT) 10543890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 100.0 nM 7.0 Inhibition of HIV1 RT L100I mutant 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 100.0 nM 7.0 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 250.0 nM 6.6 Inhibition of HIV1 RT V106A mutant 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 250.0 nM 6.6 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus 3 EC50 = 425.0 nM 6.37 The compound was tested for Anti-viral activity of compound alone in C8166 cells... 10543890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1100.0 nM 5.96 Inhibition of HIV1 RT K103N mutant 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1100.0 nM 5.96 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 1900.0 nM 5.72 Inhibition of HIV1 RT Y188L mutant 16279773
Human immunodeficiency virus type 1 reverse transcriptase Ki = 1900.0 nM 5.72 In vitro inhibitory activity against HIV-1 mutant Reverse transcriptase containi... 10543890
Human immunodeficiency virus type 1 reverse transcriptase IC50 = 4000.0 nM 5.4 Inhibition of HIV1 RT Y181I mutant 16279773
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
Human immunodeficiency virus 3 IC50 = 52000.0 nM 4.28 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 5
16279773 10.1021/jm050257d Human immunodeficiency virus type 1 reverse transcriptase 5
10543890 10.1021/jm990150o Human immunodeficiency virus 1 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
16279773 10.1021/jm050257d Unchecked 1
21319802 10.1021/jm101438u Adenosine kinase 1

Data from ChEMBL 36 via Core Engine