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Compound Detail

CHEMBL1075830

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NC(=O)CCNC[C@H](Cc1ccc(O)cc1)NC[C@H](Cc1ccc(O)cc1)NC[C@H](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 CHEMBL1075830
Phase Preclinical
Structure Type MOL
InChI Key RGYWSKGCSSSRTH-SHAHHZNSSA-N
5
Targets
14
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

983.3
MW (Da)
4.26
ALogP
14
HBA
14
HBD
262.7
PSA (Ų)
0.03
QED
3
Ro5 Violations
32
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C57H74N8O7
MW 983.27
Aromatic Rings 6
Heavy Atoms 72
NP-Likeness 0.04

Activity Summary

IC50 12 meas. best 5.7
EC50 2 meas. best 5.77

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 5.77 5.085 1700.0 2
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.7 5.0411 2000.0 9
Protein Tat
CHEMBL4011
 IC50 5.16 5.16 7000.0 1
Unchecked
CHEMBL612545
 IC50 4.47 4.47 34000.0 1
PBMC
CHEMBL613107
 IC50 4.12 4.12 76000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 1700.0 nM 5.77 Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... 19896372
Human immunodeficiency virus 1 IC50 = 2000.0 nM 5.7 Antiviral activity against HIV1 Ba-L infected in PBMCs assessed as reverse trans... 19896372
Human immunodeficiency virus 1 IC50 = 4700.0 nM 5.33 Antiviral activity against HIV1 BR/93/020 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 6000.0 nM 5.22 Antiviral activity against HIV1 UG/92/001 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 6700.0 nM 5.17 Antiviral activity against HIV1 UG/92/029 infected in PBMCs assessed as reverse ... 19896372
Protein Tat IC50 = 7000.0 nM 5.16 Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in l... 19896372
Human immunodeficiency virus 1 IC50 = 8800.0 nM 5.06 Antiviral activity against HIV1 HT/92/599 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 13100.0 nM 4.88 Antiviral activity against HIV1 JV1083 infected in PBMCs assessed as reverse tra... 19896372
Human immunodeficiency virus 1 IC50 = 18900.0 nM 4.72 Antiviral activity against HIV1 BCF02 infected in PBMCs assessed as reverse tran... 19896372
Human immunodeficiency virus 1 IC50 = 19000.0 nM 4.72 Antiviral activity against HIV1 CMU06 infected in PBMCs assessed as reverse tran... 19896372
Human immunodeficiency virus 1 IC50 = 27000.0 nM 4.57 Antiviral activity against HIV1 97ZA003 infected in PBMCs assessed as reverse tr... 19896372
Unchecked IC50 = 34000.0 nM 4.47 Inhibition of HIV1 Rev transfected in human HeLa cells after 48 hrs by duel luci... 19896372
Nucleic Acid EC50 = 40000.0 nM 4.4 Induction of aggregation of 32P labeled HIV1 TAR RNA after 60 mins by native gel... 19896372
PBMC IC50 = 76000.0 nM 4.12 Cytotoxicity against human PBMC cells by XTT assay 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 Nucleic Acid 4
19896372 10.1016/j.bmcl.2009.10.078 HeLa 2
19896372 10.1016/j.bmcl.2009.10.078 Unchecked 2
19896372 10.1016/j.bmcl.2009.10.078 PBMC 1
19896372 10.1016/j.bmcl.2009.10.078 Protein Tat 1

Data from ChEMBL 36 via Core Engine