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Compound Detail

CHEMBL305458

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CC(C)[C@H](NC(=O)[C@H](C)NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)[C@@H](O)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](N[C@@H](C)C(=O)OCc1ccccc1)C(C)C
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL305458
Phase Preclinical
Structure Type MOL
InChI Key FXHUVTFENQWEEA-ZFNIRRNSSA-N
2
Targets
10
Activities
1
Assay Types
0
PK Parameters
2
Publications
0
Known Names

Molecular Properties

866.1
MW (Da)
4.37
ALogP
10
HBA
7
HBD
204.4
PSA (Ų)
0.05
QED
2
Ro5 Violations
23
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C49H63N5O9
MW 866.07
Aromatic Rings 4
Heavy Atoms 63
NP-Likeness 0.03

Activity Summary

IC50 10 meas. best 8.4

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 8.4 7.3244 4.0 9
Feline immunodeficiency virus
CHEMBL613744
 IC50 7.14 7.14 72.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease IC50 = 4.0 nM 8.4 Inhibitory concentration against human immunodeficiency virus (HIV) protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 14.9 nM 7.83 Inhibitory concentration against drug-resistant HIV(V82F) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 16.0 nM 7.8 Inhibitory concentration against TL3-resistant HIV(V82A) mutant 11206463
Human immunodeficiency virus type 1 protease IC50 = 20.5 nM 7.69 Inhibitory concentration against drug-resistant HIV(G48V) mutant protease 11206463
Feline immunodeficiency virus IC50 = 72.0 nM 7.14 Inhibitory concentration against Feline immunodeficiency virus (FIV) protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 144.0 nM 6.84 Inhibitory concentration against TL3-resistant HIV(L241) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 144.0 nM 6.84 Inhibitory concentration against TL3-resistant HIV(M461) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 144.0 nM 6.84 Inhibitory concentration against TL3-resistant HIV(F53L) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 144.0 nM 6.84 Inhibitory concentration against TL3-resistant HIV(L63P) mutant protease 11206463
Human immunodeficiency virus type 1 protease IC50 = 144.0 nM 6.84 Inhibitory concentration against TL3-resistant HIV(V771) 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