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Compound Detail

CHEMBL1075825

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C[C@@H](CN[C@H](CN[C@H](CN[C@H](CNCCC(N)=O)Cc1ccc(O)cc1)Cc1ccc(O)cc1)Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@@H](N)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1075825
Phase Preclinical
Structure Type MOL
InChI Key KQOYTJCYDREELC-WGTMLAFGSA-N
5
Targets
13
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

1040.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C60H81N9O7
MW 1040.36

Activity Summary

IC50 12 meas. best 5.64
EC50 1 meas. best 6.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 6.3 6.3 500.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.64 5.1522 2300.0 9
Protein Tat
CHEMBL4011
 IC50 4.8 4.8 16000.0 1
PBMC
CHEMBL613107
 IC50 4.26 4.26 55000.0 1
Unchecked
CHEMBL612545
 IC50 4.22 4.22 60000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 500.0 nM 6.3 Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... 19896372
Human immunodeficiency virus 1 IC50 = 2300.0 nM 5.64 Antiviral activity against HIV1 UG/92/001 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 2300.0 nM 5.64 Antiviral activity against HIV1 UG/92/029 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 4000.0 nM 5.4 Antiviral activity against HIV1 Ba-L infected in PBMCs assessed as reverse trans... 19896372
Human immunodeficiency virus 1 IC50 = 4500.0 nM 5.35 Antiviral activity against HIV1 HT/92/599 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 5100.0 nM 5.29 Antiviral activity against HIV1 BR/93/020 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 11900.0 nM 4.92 Antiviral activity against HIV1 JV1083 infected in PBMCs assessed as reverse tra... 19896372
Protein Tat IC50 = 16000.0 nM 4.8 Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in l... 19896372
Human immunodeficiency virus 1 IC50 = 16300.0 nM 4.79 Antiviral activity against HIV1 BCF02 infected in PBMCs assessed as reverse tran... 19896372
Human immunodeficiency virus 1 IC50 = 18200.0 nM 4.74 Antiviral activity against HIV1 CMU06 infected in PBMCs assessed as reverse tran... 19896372
Human immunodeficiency virus 1 IC50 = 25000.0 nM 4.6 Antiviral activity against HIV1 97ZA003 infected in PBMCs assessed as reverse tr... 19896372
PBMC IC50 = 55000.0 nM 4.26 Cytotoxicity against human PBMC cells by XTT assay 19896372
Unchecked IC50 = 60000.0 nM 4.22 Inhibition of HIV1 Rev transfected in human HeLa cells after 48 hrs by duel luci... 19896372

Literature References

PubMed DOI Target Context # Activities
19896372 10.1016/j.bmcl.2009.10.078 Human immunodeficiency virus 1 10
19896372 10.1016/j.bmcl.2009.10.078 HeLa 2
19896372 10.1016/j.bmcl.2009.10.078 Nucleic Acid 2
19896372 10.1016/j.bmcl.2009.10.078 PBMC 1
19896372 10.1016/j.bmcl.2009.10.078 Unchecked 1
19896372 10.1016/j.bmcl.2009.10.078 Protein Tat 1

Data from ChEMBL 36 via Core Engine