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Compound Detail

CHEMBL5278044

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COc1ccc(S(=O)(=O)N(CC(C)C)C[C@@H](O)[C@H](Cc2ccccc2)NC(=O)O[C@H]2CO[C@H]3OCC(F)(F)[C@H]32)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL5278044
Phase Preclinical
Structure Type MOL
InChI Key ZFDJWQBANGGDHF-UUNMLIRYSA-N
2
Targets
9
Activities
2
Assay Types
0
PK Parameters
5
Publications
0
Known Names

Molecular Properties

598.7
MW (Da)
3.05
ALogP
8
HBA
2
HBD
123.6
PSA (Ų)
0.38
QED
1
Ro5 Violations
12
Rot. Bonds

Drug Information

Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C28H36F2N2O8S
MW 598.67
Aromatic Rings 2
Heavy Atoms 41
NP-Likeness 0.01

Activity Summary

EC50 8 meas. best 9.1
Ki 1 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus type 1 protease
CHEMBL243
 Ki 9.1 9.1 0.8 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 9.1 8.4338 0.8 8

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 0.8 nM 9.1 Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as inhi... 26799988
Human immunodeficiency virus type 1 protease Ki = 0.8 nM 9.1 Binding affinity to HIV1 protease assessed as inhibition constant 26799988
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against multidrug-resistant HIV1-MM infected in phytohemagglu... 26799988
Human immunodeficiency virus 1 EC50 = 2.0 nM 8.7 Antiviral activity against multidrug-resistant HIV1-C infected in phytohemagglut... 26799988
Human immunodeficiency virus 1 EC50 = 2.3 nM 8.64 Antiviral activity against wild type HIV1 ERS104pre infected in human PBMC cells... 26799988
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against multidrug-resistant HIV1-TM infected in phytohemagglu... 26799988
Human immunodeficiency virus 1 EC50 = 4.0 nM 8.4 Antiviral activity against multidrug-resistant HIV1-G infected in phytohemagglut... 26799988
Human immunodeficiency virus 1 EC50 = 14.0 nM 7.85 Antiviral activity against multidrug-resistant HIV1-B infected in phytohemagglut... 26799988
Human immunodeficiency virus 1 EC50 = 21.0 nM 7.68 Antiviral activity against multidrug-resistant HIV1-JSL infected in phytohemaggl... 26799988

Literature References

PubMed DOI Target Context # Activities
26799988 10.1021/acs.jmedchem.5b01697 Human immunodeficiency virus 1 14
26799988 10.1021/acs.jmedchem.5b01697 ADMET 2
26799988 10.1021/acs.jmedchem.5b01697 No relevant target 2
26799988 10.1021/acs.jmedchem.5b01697 Human immunodeficiency virus type 1 protease 1
26799988 10.1021/acs.jmedchem.5b01697 MT2 1

Data from ChEMBL 36 via Core Engine