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Compound Detail

CHEMBL70388

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CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C(=O)N[C@H]1Cc2ccc(cc2)OCCCNC(=O)[C@H](C(C)C)NC1=O)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL70388
Phase Preclinical
Structure Type MOL
InChI Key QARZZZNSPSIMMW-RHIIWVEJSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

785.0
MW (Da)
1.73
ALogP
8
HBA
7
HBD
204.1
PSA (Ų)
0.13
QED
2
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C43H56N6O8
MW 784.96
Aromatic Rings 3
Heavy Atoms 57
NP-Likeness 0.73

Activity Summary

IC50 10 meas. best 8.15

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 8.15 7.3444 7.0 9
Feline immunodeficiency virus
CHEMBL613744
 IC50 7.46 7.46 35.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease IC50 = 7.0 nM 8.15 Inhibitory concentration against human immunodeficiency virus (HIV) protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 12.0 nM 7.92 Inhibitory concentration against TL3-resistant HIV(V82A) mutant 11206463
Human immunodeficiency virus type 1 protease IC50 = 32.0 nM 7.5 Inhibitory concentration against drug-resistant HIV(V82F) mutant protease 11206463
Feline immunodeficiency virus IC50 = 35.0 nM 7.46 Inhibitory concentration against Feline immunodeficiency virus (FIV) protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 79.0 nM 7.1 Inhibitory concentration against TL3-resistant HIV(L241) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 79.0 nM 7.1 Inhibitory concentration against TL3-resistant HIV(M461) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 79.0 nM 7.1 Inhibitory concentration against TL3-resistant HIV(F53L) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 79.0 nM 7.1 Inhibitory concentration against TL3-resistant HIV(L63P) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 79.0 nM 7.1 Inhibitory concentration against TL3-resistant HIV(V771) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 94.0 nM 7.03 Inhibitory concentration against drug-resistant HIV(G48V) mutant protease 11206463

Literature References

PubMed DOI Target Context # Activities
11206463 10.1016/s0960-894x(00)00641-7 Human immunodeficiency virus type 1 protease 9
11206463 10.1016/s0960-894x(00)00641-7 Feline immunodeficiency virus 1

Data from ChEMBL 36 via Core Engine