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Compound Detail

CHEMBL296115

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CC(C)(C)OC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@@H](Cc1ccccc1)C(=O)N[C@H]1c2ccccc2C[C@H]1O
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL296115
Phase Preclinical
Structure Type MOL
InChI Key ZJBUCZFZQXPYFC-JOFXVPDFSA-N
1
Targets
9
Activities
1
Assay Types
0
PK Parameters
15
Publications
0
Known Names

Molecular Properties

544.7
MW (Da)
4.51
ALogP
5
HBA
4
HBD
107.9
PSA (Ų)
0.30
QED
1
Ro5 Violations
10
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C33H40N2O5
MW 544.69
Aromatic Rings 3
Heavy Atoms 40
NP-Likeness 0.25

Activity Summary

IC50 9 meas. best 9.64

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 IC50 9.64 9.5444 0.2 9

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus type 1 protease IC50 = 0.23 nM 9.64 Inhibition of HIV-1 protease 1588552
Human immunodeficiency virus type 1 protease IC50 = 0.2512 nM 9.6 Inhibitory activity against HIV-1 protease. 9526559
Human immunodeficiency virus type 1 protease IC50 = 0.25 nM 9.6 In vitro inhibition of HIV-1 protease 7830273
Human immunodeficiency virus type 1 protease IC50 = 0.3 nM 9.52 Inhibitory activity against HIV-1 protease was determined 12723947
Human immunodeficiency virus type 1 protease IC50 = 0.3 nM 9.52 The compound was tested for its affinity against HIV-1 protease 1875332
Human immunodeficiency virus type 1 protease IC50 = 0.3 nM 9.52 Inhibition of HIV-1 protease 8423600
Human immunodeficiency virus type 1 protease IC50 = 0.3 nM 9.52 Inhibition of HIV protease 2002466
Human immunodeficiency virus type 1 protease IC50 = 0.3 nM 9.52 Inhibition of HIV-1 protease 9258349
Human immunodeficiency virus type 1 protease IC50 = 0.35 nM 9.46 In vitro enzyme inhibitory activity against HIV-1 protease. 1588551

Literature References

PubMed DOI Target Context # Activities
1588551 10.1021/jm00088a003 Human immunodeficiency virus type 1 protease 2
8423600 10.1021/jm00054a015 Human immunodeficiency virus type 1 protease 2
9258349 10.1021/jm970195u Human immunodeficiency virus type 1 protease 2
1588551 10.1021/jm00088a003 H9 1
12723947 10.1021/jm0204587 Human immunodeficiency virus type 1 protease 1
12723947 10.1021/jm0204587 Human immunodeficiency virus 1 1
12723947 10.1021/jm0204587 NON-PROTEIN TARGET 1
1875332 10.1021/jm00112a001 Human immunodeficiency virus type 1 protease 1
1875332 10.1021/jm00112a001 H9 1
9526559 10.1021/jm970535b Human immunodeficiency virus type 1 protease 1
1588552 10.1021/jm00088a004 Human immunodeficiency virus type 1 protease 1
1588552 10.1021/jm00088a004 Human immunodeficiency virus 1 1
2002466 10.1021/jm00107a051 Human immunodeficiency virus type 1 protease 1
7830273 10.1021/jm00002a012 Human immunodeficiency virus type 1 protease 1
9258349 10.1021/jm970195u Unchecked 1

Data from ChEMBL 36 via Core Engine