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Compound Detail

CHEMBL1213112

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@H](Cc1cnc[nH]1)NC(=O)[C@@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)C(CSC1CC(=O)N(CCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCOCCC(=O)N[C@@H]2[C@@H](O[C@H]3[C@H](OC)[C@@H](OC)[C@H](O[C@H]4[C@H](CS(=O)(=O)[O-])[C@@H](CS(=O)(=O)[O-])[C@@H](O[C@H]5[C@H](OC)[C@@H](OC)[C@H](O[C@@H]6[C@H](OS(=O)(=O)[O-])[C@H](OS(=O)(=O)[O-])[C@H](OC)O[C@H]6COS(=O)(=O)[O-])O[C@H]5C(=O)[O-])O[C@@H]4CS(=O)(=O)[O-])O[C@]3(CC)C(=O)[O-])O[C@@H](COS(=O)(=O)[O-])[C@H](OC)[C@H]2OC)C1=O)NC(C)=O)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CO)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](C)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+]
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL1213112
Phase Preclinical
Structure Type MOL
InChI Key HWOGAZWDKPTZDY-VNPXCSAHSA-E
Parent Compound CHEMBL1229207
Active Moiety CHEMBL1229207
3
Targets
12
Activities
2
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

6838.4
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C282H424N53Na9O126S8
MW 7036.18

Activity Summary

EC50 11 meas. best 8.22
IC50 1 meas. best 7.25

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.22 7.247 6.0 10
Coagulation factor X
CHEMBL3656
 IC50 7.25 7.25 56.0 1
Human immunodeficiency virus 2
CHEMBL380
 EC50 6.17 6.17 670.0 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 10.4 hr Rattus norvegicus

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 6.0 nM 8.22 Antiviral activity against HIV1 3B/LA1 infected in human CD4+ T-cell assessed as... 19805567
Human immunodeficiency virus 1 EC50 = 9.4 nM 8.03 Antiviral activity against HIV1 DJ259 in human PBMC assessed as p24 antigen leve... 19805567
Human immunodeficiency virus 1 EC50 = 54.8 nM 7.26 Antiviral activity against HIV1 strain I-2496 in human PBMC assessed as p24 anti... 19805567
Coagulation factor X IC50 = 56.0 nM 7.25 Inhibition of bovine coagulation factor 10a by spectrophotometry 19805567
Human immunodeficiency virus 1 EC50 = 72.0 nM 7.14 Antiviral activity against HIV1 3B/LA1 infected in HUT-78 cells co-cultured with... 19805567
Human immunodeficiency virus 1 EC50 = 72.7 nM 7.14 Antiviral activity against HIV1 US2 clade B, R5 in human PBMC assessed as p24 an... 19805567
Human immunodeficiency virus 1 EC50 = 89.4 nM 7.05 Antiviral activity against HIV1 NL4.3 in human PBMC assessed as p24 antigen leve... 19805567
Human immunodeficiency virus 1 EC50 = 88.9 nM 7.05 Antiviral activity against HIV1 Ba-L in human PBMC assessed as p24 antigen level... 19805567
Human immunodeficiency virus 1 EC50 = 92.2 nM 7.04 Antiviral activity against HIV1 ETH2220 in human PBMC assessed as p24 antigen le... 19805567
Human immunodeficiency virus 1 EC50 = 105.7 nM 6.98 Antiviral activity against HIV1 BZ167 in human PBMC assessed as p24 antigen leve... 19805567
Human immunodeficiency virus 1 EC50 = 277.6 nM 6.56 Antiviral activity against HIV1 UG273 clade A, R5 in human PBMC assessed as p24 ... 19805567
Human immunodeficiency virus 2 EC50 = 670.0 nM 6.17 Antiviral activity against Human immunodeficiency virus 2 ROD infected in human ... 19805567

Literature References

PubMed DOI Target Context # Activities
19805567 10.1128/aac.00827-09 Human immunodeficiency virus 1 11
19805567 10.1128/aac.00827-09 Coagulation factor X 2
19805567 10.1128/aac.00827-09 Human immunodeficiency virus 2 1
19805567 10.1128/aac.00827-09 Rattus norvegicus 1

Data from ChEMBL 36 via Core Engine