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Compound Detail

CHEMBL388689

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Cc1cccc(C)c1OCC(=O)N[C@@H](Cc1ccccc1)[C@@H](O)C[C@H](Cc1ccccc1)NC(=O)[C@@H]1CN(c2ccccc2)C(=O)O1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL388689
Phase Preclinical
Structure Type MOL
InChI Key XSHNENOGALPUOZ-DYTOPAQESA-N
2
Targets
4
Activities
1
Assay Types
0
PK Parameters
3
Publications
0
Known Names

Molecular Properties

635.8
MW (Da)
4.91
ALogP
6
HBA
3
HBD
117.2
PSA (Ų)
0.18
QED
1
Ro5 Violations
14
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C38H41N3O6
MW 635.76
Aromatic Rings 4
Heavy Atoms 47
NP-Likeness -0.26

Activity Summary

Ki 4 meas. best 8.14

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Protease
CHEMBL2366517
 Ki 8.14 8.14 7.3 1
Unchecked
CHEMBL612545
 Ki 7.74 6.8433 18.3 3

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Protease Ki = 7.28 nM 8.14 Inhibition of Wild type HIV1 Protease by FRET based assay 17696512
Unchecked Ki = 18.3 nM 7.74 Inhibition of HIV1 Protease M2 variant by FRET based assay 17696512
Unchecked Ki = 364.0 nM 6.44 Inhibition of HIV1 Protease M1 variant by FRET based assay 17696512
Unchecked Ki = 447.0 nM 6.35 Inhibition of HIV1 Protease M3 variant by FRET based assay 17696512

Literature References

PubMed DOI Target Context # Activities
17696512 10.1021/jm070284z Unchecked 3
17696512 10.1021/jm070284z Protease 1
17696512 10.1021/jm070284z Human immunodeficiency virus 1 1

Data from ChEMBL 36 via Core Engine