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Compound Detail

CHEMBL506605

ISOCOMPLESTATIN
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CN1C(=O)[C@@H](c2cc(Cl)c(O)c(Cl)c2)NC(=O)[C@@H]2NC(=O)[C@@H](c3cc(Cl)c(O)c(Cl)c3)NC(=O)[C@H](NC(=O)C(=O)c3cc(Cl)c(O)c(Cl)c3)Cc3c[nH]c4cc(ccc34)-c3cc2cc(c3O)Oc2ccc(cc2)C[C@H]1C(=O)N[C@@H](C(=O)O)c1ccc(O)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL506605
Name ISOCOMPLESTATIN
Phase Preclinical
Structure Type MOL
InChI Key JJGZGELTZPACID-OTLJHNKQSA-N
7
Targets
14
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

1328.8
MW (Da)

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

Natural Product First in Class Prodrug

Extended Properties

Molecular Formula C61H45Cl6N7O15
MW 1328.78

Activity Summary

IC50 14 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 IC50 8.0 6.6933 10.0 3
Simian immunodeficiency virus
CHEMBL613499
 IC50 7.0 7.0 100.0 1
T-cell surface glycoprotein CD4
CHEMBL2754
 IC50 6.89 6.89 130.0 1
Human immunodeficiency virus type 1 integrase
CHEMBL3471
 IC50 6.7 6.044 200.0 5
Human immunodeficiency virus
CHEMBL613758
 IC50 6.7 6.11 200.0 2
Avian myeloblastosis virus
CHEMBL613550
 IC50 6.6 6.6 250.0 1
Feline immunodeficiency virus
CHEMBL613744
 IC50 6.3 6.3 500.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked IC50 = 10.0 nM 8.0 Inhibition of CD28-CD80 interaction in the absence of fetal bovine serum (FBS) 12565974
Simian immunodeficiency virus IC50 = 100.0 nM 7.0 Antiviral activity against Simian immunodeficiency virus 11473415
T-cell surface glycoprotein CD4 IC50 = 130.0 nM 6.89 Inhibitory concentration against CD4-gp120 binding in the absence of fetal bovin... 12565974
Human immunodeficiency virus type 1 integrase IC50 = 200.0 nM 6.7 Inhibition of HIV1 integrase 3' processing/strand transfer coupled activity 11473415
Human immunodeficiency virus IC50 = 200.0 nM 6.7 Antiviral activity against HIV 11473415
Avian myeloblastosis virus IC50 = 250.0 nM 6.6 Antiviral activity against Avian myeloblastosis virus 11473415
Unchecked IC50 = 420.0 nM 6.38 Inhibition of CD28-CD80 interaction in the presence of fetal bovine serum (FBS) 12565974
Human immunodeficiency virus type 1 integrase IC50 = 500.0 nM 6.3 Inhibition of disintegration activity of HIV1 intact integrase 11473415
Human immunodeficiency virus type 1 integrase IC50 = 500.0 nM 6.3 Inhibition of disintegration activity of HIV1 integrase catalytic core domain (5... 11473415
Feline immunodeficiency virus IC50 = 500.0 nM 6.3 Antiviral activity against Feline immunodeficiency virus 11473415
Unchecked IC50 = 2000.0 nM 5.7 Inhibition of HIV1 recombinant gp120/CD4 interaction by ELISA 11473415
Human immunodeficiency virus type 1 integrase IC50 = 3000.0 nM 5.52 Inhibition of integration activity of HIV1 intact integrase 11473415
Human immunodeficiency virus IC50 = 3000.0 nM 5.52 Antiviral activity against HIV PIC 11473415
Human immunodeficiency virus type 1 integrase IC50 = 4000.0 nM 5.4 Inhibition of HIV1 integrase strand transfer activity 11473415

Literature References

PubMed DOI Target Context # Activities
11473415 10.1021/np000632z Human immunodeficiency virus type 1 integrase 5
12565974 10.1016/s0960-894x(02)00919-8 Unchecked 2
11473415 10.1021/np000632z Human immunodeficiency virus 2
12565974 10.1016/s0960-894x(02)00919-8 T-cell surface glycoprotein CD4 1
11473415 10.1021/np000632z Simian immunodeficiency virus 1
11473415 10.1021/np000632z Avian myeloblastosis virus 1
11473415 10.1021/np000632z Feline immunodeficiency virus 1
11473415 10.1021/np000632z Unchecked 1
11473415 10.1021/np000632z Human immunodeficiency virus 1 1
37315221 10.1021/acs.jmedchem.3c00633 Mycolicibacterium smegmatis 1
37315221 10.1021/acs.jmedchem.3c00633 Mycolicibacterium fortuitum 1
37315221 10.1021/acs.jmedchem.3c00633 Mycobacteroides abscessus 1
37315221 10.1021/acs.jmedchem.3c00633 Mycobacterium tuberculosis 1
37315221 10.1021/acs.jmedchem.3c00633 Mycobacterium tuberculosis variant bovis 1
37315221 10.1021/acs.jmedchem.3c00633 Unchecked 1

Data from ChEMBL 36 via Core Engine