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Compound Detail

CHEMBL440999

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

Basic Information

ChEMBL ID CHEMBL440999
Phase Preclinical
Structure Type MOL
InChI Key FAOSXBASBLDSBE-LZGXBFJGSA-N
3
Targets
9
Activities
1
Assay Types
1
PK Parameters
4
Publications
0
Known Names

Molecular Properties

4450.9
MW (Da)

Drug Information

Molecule Type Protein
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C202H298N50O64
MW 4450.89

Activity Summary

IC50 9 meas. best 8.21

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Envelope glycoprotein gp160
CHEMBL1293311
 IC50 8.21 6.2757 6.1 7
Unchecked
CHEMBL612545
 IC50 6.84 6.84 145.0 1
Envelope glycoprotein gp160
CHEMBL6181
 IC50 6.68 6.68 209.4 1

Pharmacokinetic Data

Parameter Value Units Species
T1/2 0.2833 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Envelope glycoprotein gp160 IC50 = 6.1 nM 8.21 Inhibition of gp41 D36G mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Unchecked IC50 = 145.0 nM 6.84 Binding affinity to two PBDs of N36 trimer of gp41 in HIV1 NL4-3 infected in hum... 33157478
Envelope glycoprotein gp160 IC50 = 209.4 nM 6.68 Inhibition of gp41 in HIV1 NL4-3 assessed as inhibition of viral infection in Gh... 30109011
Envelope glycoprotein gp160 IC50 = 550.7 nM 6.26 Inhibition of gp41 G36S/V38M double mutant in T20-resistant HIV1 NL4-3 assessed ... 30109011
Envelope glycoprotein gp160 IC50 = 636.0 nM 6.2 Inhibition of gp41 I37T mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 1058.5 nM 5.97 Inhibition of gp41 Q40H mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 1182.3 nM 5.93 Inhibition of gp41 V38M mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 1929.0 nM 5.71 Inhibition of gp41 N43K mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011
Envelope glycoprotein gp160 IC50 = 2219.3 nM 5.65 Inhibition of gp41 V38A mutant in T20-resistant HIV1 NL4-3 assessed as inhibitio... 30109011

Literature References

PubMed DOI Target Context # Activities
30109011 10.1039/C8MD00124C Envelope glycoprotein gp160 10
30109011 10.1039/C8MD00124C Unchecked 10
33157478 10.1016/j.bmc.2020.115812 Unchecked 1
33157478 10.1016/j.bmc.2020.115812 TZM 1

Data from ChEMBL 36 via Core Engine