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Compound Detail

CHEMBL2418594

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Cc1cc(/C=C/C#N)cc(C)c1Nc1nc(Nc2ccc(C#N)cc2)nc(OCCCN2CCOCC2)n1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL2418594
Phase Preclinical
Structure Type MOL
InChI Key IRRZMAXYIYCORM-HWKANZROSA-N
2
Targets
6
Activities
1
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

510.6
MW (Da)
4.49
ALogP
10
HBA
2
HBD
132.0
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H30N8O2
MW 510.60
Aromatic Rings 3
Heavy Atoms 38
NP-Likeness -1.33

Activity Summary

EC50 6 meas. best 8.92

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 reverse transcriptase
CHEMBL247
 EC50 8.92 8.5767 1.2 3
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.92 8.5767 1.2 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 1.2 nM 8.92 Antiviral activity against wild type HIV1 3B infected in human MT2 cells assesse... 23937980
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1.2 nM 8.92 Inhibition of HIV1 3B reverse transcriptase infected in human MT2 cells assessed... 30223123
Human immunodeficiency virus 1 EC50 = 1.3 nM 8.89 Antiviral activity against HIV1 3B harboring reverse transcriptase K103N/Y181C d... 23937980
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 1.3 nM 8.89 Inhibition of HIV1 reverse transcriptase K103N/Y181C double mutant infected in h... 30223123
Human immunodeficiency virus 1 EC50 = 12.0 nM 7.92 Antiviral activity against HIV1 3B harboring reverse transcriptase Y181C mutant ... 23937980
Human immunodeficiency virus type 1 reverse transcriptase EC50 = 12.0 nM 7.92 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
27485603 10.1016/j.bmc.2016.07.039 No relevant target 1

Data from ChEMBL 36 via Core Engine