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Compound Detail

CHEMBL1075815

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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](N)Cc1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1075815
Phase Preclinical
Structure Type MOL
InChI Key NWBRPVRZKPCMJF-CCDAEPRHSA-N
4
Targets
12
Activities
2
Assay Types
0
PK Parameters
6
Publications
0
Known Names

Molecular Properties

891.2
MW (Da)
3.33
ALogP
13
HBA
13
HBD
242.4
PSA (Ų)
0.03
QED
3
Ro5 Violations
30
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C51H70N8O6
MW 891.17
Aromatic Rings 5
Heavy Atoms 65
NP-Likeness 0.03

Activity Summary

IC50 11 meas. best 5.35
EC50 1 meas. best 5.79

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Nucleic Acid
CHEMBL345
 EC50 5.79 5.79 1630.0 1
Human immunodeficiency virus 1
CHEMBL378
 IC50 5.35 5.0022 4500.0 9
Protein Tat
CHEMBL4011
 IC50 5.22 5.22 6000.0 1
PBMC
CHEMBL613107
 IC50 4.25 4.25 56000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Nucleic Acid EC50 = 1630.0 nM 5.79 Inhibition of fluorescein labeled Tat-peptide binding to HIV1 TAR RNA after 60 m... 19896372
Human immunodeficiency virus 1 IC50 = 4500.0 nM 5.35 Antiviral activity against HIV1 UG/92/029 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 5000.0 nM 5.3 Antiviral activity against HIV1 Ba-L infected in PBMCs assessed as reverse trans... 19896372
Human immunodeficiency virus 1 IC50 = 5100.0 nM 5.29 Antiviral activity against HIV1 UG/92/001 infected in PBMCs assessed as reverse ... 19896372
Protein Tat IC50 = 6000.0 nM 5.22 Inhibition of HIV1 TAT transfected to human HeLa cells assessed as decrease in l... 19896372
Human immunodeficiency virus 1 IC50 = 7500.0 nM 5.12 Antiviral activity against HIV1 BR/93/020 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 7700.0 nM 5.11 Antiviral activity against HIV1 CMU06 infected in PBMCs assessed as reverse tran... 19896372
Human immunodeficiency virus 1 IC50 = 12700.0 nM 4.9 Antiviral activity against HIV1 HT/92/599 infected in PBMCs assessed as reverse ... 19896372
Human immunodeficiency virus 1 IC50 = 17800.0 nM 4.75 Antiviral activity against HIV1 JV1083 infected in PBMCs assessed as reverse tra... 19896372
Human immunodeficiency virus 1 IC50 = 20100.0 nM 4.7 Antiviral activity against HIV1 BCF02 infected in PBMCs assessed as reverse tran... 19896372
Human immunodeficiency virus 1 IC50 = 32000.0 nM 4.5 Antiviral activity against HIV1 97ZA003 infected in PBMCs assessed as reverse tr... 19896372
PBMC IC50 = 56000.0 nM 4.25 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 3
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