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Compound Detail

CHEMBL4281745

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CC[C@H](C)[C@H](NC(=O)[C@H](CC(C)C)NC(=O)[C@]1(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@]2(C)CCC/C=C\CCC[C@](C)(NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)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)N2)[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(=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 CHEMBL4281745
Phase Preclinical
Structure Type MOL
InChI Key RLKTUAAXFPWYKS-MXKUBBDVSA-N
3
Targets
19
Activities
1
Assay Types
1
PK Parameters
3
Publications
0
Known Names

Molecular Properties

3112.7
MW (Da)

Drug Information

Molecule Type Unknown
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C149H231N31O39S
MW 3112.73

Activity Summary

IC50 19 meas. best 10.3

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 IC50 10.3 8.8444 0.1 9
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 9.08 8.6633 0.8 9
Envelope glycoprotein gp160
CHEMBL6181
 IC50 8.8 8.8 1.6 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 61.08 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 IC50 = 0.05 nM 10.3 Antiviral activity against HIV-1 subtype B HXB2 pseudovirus assessed as inhibiti... 30109011
Human immunodeficiency virus 1 IC50 = 0.6 nM 9.22 Antiviral activity against HIV-1 subtype B JRFL pseudovirus assessed as inhibiti... 30109011
Envelope glycoprotein gp160 IC50 = 0.84 nM 9.08 Inhibition of gp41 V38A/N42T double mutant in T20-resistant HIV1 NL4-3 assessed ... 30109011
Human immunodeficiency virus 1 IC50 = 1.0 nM 9.0 Antiviral activity against HIV-1 subtype B SF162 pseudovirus assessed as inhibit... 30109011
Human immunodeficiency virus 1 IC50 = 1.2 nM 8.92 Antiviral activity against HIV1 subtype B' CNE6 pseudovirus assessed as inhibiti... 30109011
Envelope glycoprotein gp160 IC50 = 1.33 nM 8.88 Inhibition of gp41 V38A mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 1.58 nM 8.8 Inhibition of gp41 in HIV1 NL4-3 assessed as inhibition of viral infection in Gh... 30109011
Envelope glycoprotein gp160 IC50 = 1.64 nM 8.79 Inhibition of gp41 V38M mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 1.76 nM 8.75 Inhibition of gp41 Q40H mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Human immunodeficiency virus 1 IC50 = 1.8 nM 8.74 Antiviral activity against HIV1 subtype BC CNE15 pseudovirus assessed as inhibit... 30109011
Envelope glycoprotein gp160 IC50 = 2.17 nM 8.66 Inhibition of gp41 D36G mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 2.51 nM 8.6 Inhibition of gp41 I37T mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Human immunodeficiency virus 1 IC50 = 2.6 nM 8.59 Antiviral activity against HIV1 subtype B' CNE11 pseudovirus assessed as inhibit... 30109011
Envelope glycoprotein gp160 IC50 = 3.38 nM 8.47 Inhibition of gp41 G36S/V38M double mutant in T20-resistant HIV1 NL4-3 assessed ... 30109011
Envelope glycoprotein gp160 IC50 = 3.43 nM 8.46 Inhibition of gp41 I37T/N43K double mutant in T20-resistant HIV1 NL4-3 assessed ... 30109011
Human immunodeficiency virus 1 IC50 = 3.6 nM 8.44 Antiviral activity against HIV1 subtype CRF01_AE CNE5 pseudovirus assessed as in... 30109011
Human immunodeficiency virus 1 IC50 = 5.3 nM 8.28 Antiviral activity against HIV1 subtype CRF01_AE CNE55 pseudovirus assessed as i... 30109011
Envelope glycoprotein gp160 IC50 = 5.27 nM 8.28 Inhibition of gp41 N43K mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Human immunodeficiency virus 1 IC50 = 7.7 nM 8.11 Antiviral activity against HIV1 subtype BC CNE30 pseudovirus assessed as inhibit... 30109011

Literature References

PubMed DOI Target Context # Activities
30109011 10.1039/C8MD00124C Envelope glycoprotein gp160 10
30109011 10.1039/C8MD00124C Unchecked 10
30109011 10.1039/C8MD00124C Human immunodeficiency virus 1 9

Data from ChEMBL 36 via Core Engine