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Compound Detail

CHEMBL2418590

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Cc1cc(C)c(Nc2cc(OCCCN3CCOCC3)nc(Nc3ccc(C#N)cc3)n2)c(C)c1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418590
Phase Preclinical
Structure Type MOL
InChI Key VGQOQVGHPBIOJM-UHFFFAOYSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
4
Publications
0
Known Names

Molecular Properties

472.6
MW (Da)
4.86
ALogP
8
HBA
2
HBD
95.3
PSA (Ų)
0.43
QED
0
Ro5 Violations
9
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H32N6O2
MW 472.59
Aromatic Rings 3
Heavy Atoms 35
NP-Likeness -1.83

Activity Summary

EC50 6 meas. best 8.07

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.07 7.27 8.6 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.07 7.27 8.6 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 8.6 nM 8.07 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 23937980
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 8.6 nM 8.07 Inhibition of HIV1 3B reverse transcriptase infected in human MT2 cells assessed... 30223123
Human immunodeficiency virus 1 EC50 = 38.0 nM 7.42 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N/Y181C d... 23937980
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 38.0 nM 7.42 Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in h... 30223123
Human immunodeficiency virus 1 EC50 = 480.0 nM 6.32 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 23937980
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 480.0 nM 6.32 Inhibition of HIV1 reverse transcriptase Y181C mutant infected in human MT2 cell... 30223123

Literature References

PubMed DOI Target Context # Activities
23937980 10.1016/j.bmcl.2013.06.091 Human immunodeficiency virus 1 3
30223123 10.1016/j.ejmech.2018.09.013 Human immunodeficiency virus type 1 reverse transcriptase 3
23937980 10.1016/j.bmcl.2013.06.091 No relevant target 1
23937980 10.1016/j.bmcl.2013.06.091 MT2 1

Data from ChEMBL 36 via Core Engine