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Compound Detail

CHEMBL302958

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CC(=O)N[C@@H](Cc1c[nH]c2ccccc12)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 CHEMBL302958
Phase Preclinical
Structure Type MOL
InChI Key NEFLBYBCIDVAIQ-BYAJYZPISA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

824.0
MW (Da)
2.21
ALogP
8
HBA
8
HBD
219.8
PSA (Ų)
0.09
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 C45H57N7O8
MW 823.99
Aromatic Rings 4
Heavy Atoms 60
NP-Likeness 0.68

Activity Summary

IC50 10 meas. best 8.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 8.0 7.4689 10.0 9
Feline immunodeficiency virus
CHEMBL613744
 IC50 7.31 7.31 49.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease IC50 = 10.0 nM 8.0 Inhibitory concentration against human immunodeficiency virus (HIV) protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 10.0 nM 8.0 Inhibitory concentration against TL3-resistant HIV(V82A) mutant 11206463
Human immunodeficiency virus type 1 protease IC50 = 30.0 nM 7.52 Inhibitory concentration against drug-resistant HIV(V82F) mutant protease 11206463
Feline immunodeficiency virus IC50 = 49.0 nM 7.31 Inhibitory concentration against Feline immunodeficiency virus (FIV) protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 49.0 nM 7.31 Inhibitory concentration against TL3-resistant HIV(L241) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 49.0 nM 7.31 Inhibitory concentration against TL3-resistant HIV(M461) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 49.0 nM 7.31 Inhibitory concentration against TL3-resistant HIV(F53L) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 49.0 nM 7.31 Inhibitory concentration against TL3-resistant HIV(L63P) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 49.0 nM 7.31 Inhibitory concentration against TL3-resistant HIV(V771) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 71.0 nM 7.15 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