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Compound Detail

CHEMBL4287830

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCCN)NC(=O)[C@@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](NC(=O)[C@H](CCSC)NC(C)=O)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H]([C@@H](C)CC)C(=O)N[C@@H](CCC(=O)O)C(=O)N1)[C@@H](C)O)[C@@H](C)CC)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CO)C(N)=O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4287830
Phase Preclinical
Structure Type MOL
InChI Key QKGCCYNAYFAVMO-OUPVZCDKSA-N
1
Targets
9
Activities
1
Assay Types
1
PK Parameters
2
Publications
0
Known Names

Molecular Properties

3119.7
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C146H228N32O41S
MW 3119.68

Activity Summary

IC50 9 meas. best 9.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 9.4 8.2356 0.4 9

Pharmacokinetic Data

Parameter Value Units Species
T1/2 11.75 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.4 nM 9.4 Antiviral activity against HIV-1 subtype B HXB2 pseudovirus assessed as inhibiti... 30109011
Human immunodeficiency virus 1 IC50 = 3.3 nM 8.48 Antiviral activity against HIV-1 subtype B SF162 pseudovirus assessed as inhibit... 30109011
Human immunodeficiency virus 1 IC50 = 3.3 nM 8.48 Antiviral activity against HIV1 subtype BC CNE15 pseudovirus assessed as inhibit... 30109011
Human immunodeficiency virus 1 IC50 = 6.8 nM 8.17 Antiviral activity against HIV1 subtype CRF01_AE CNE5 pseudovirus assessed as in... 30109011
Human immunodeficiency virus 1 IC50 = 7.2 nM 8.14 Antiviral activity against HIV1 subtype B' CNE11 pseudovirus assessed as inhibit... 30109011
Human immunodeficiency virus 1 IC50 = 8.6 nM 8.07 Antiviral activity against HIV-1 subtype B JRFL pseudovirus assessed as inhibiti... 30109011
Human immunodeficiency virus 1 IC50 = 12.5 nM 7.9 Antiviral activity against HIV1 subtype B' CNE6 pseudovirus assessed as inhibiti... 30109011
Human immunodeficiency virus 1 IC50 = 16.2 nM 7.79 Antiviral activity against HIV1 subtype BC CNE30 pseudovirus assessed as inhibit... 30109011
Human immunodeficiency virus 1 IC50 = 20.3 nM 7.69 Antiviral activity against HIV1 subtype CRF01_AE CNE55 pseudovirus assessed as i... 30109011

Literature References

PubMed DOI Target Context # Activities
30109011 10.1039/C8MD00124C Human immunodeficiency virus 1 9
30109011 10.1039/C8MD00124C Unchecked 1

Data from ChEMBL 36 via Core Engine