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Compound Detail

CHEMBL3577575

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CC(C)CN(C[C@@H](O)[C@H](Cc1ccccc1)NC(=O)O[C@H]1CO[C@H]2OCC(F)(F)[C@H]21)S(=O)(=O)c1ccc(N)cc1
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL3577575
Phase Preclinical
Structure Type MOL
InChI Key UQYAKJSDOQPRAX-YCXOGWGTSA-N
3
Targets
13
Activities
3
Assay Types
0
PK Parameters
8
Publications
0
Known Names

Molecular Properties

583.6
MW (Da)
2.62
ALogP
8
HBA
3
HBD
140.4
PSA (Ų)
0.34
QED
1
Ro5 Violations
11
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C27H35F2N3O7S
MW 583.65
Aromatic Rings 2
Heavy Atoms 40
NP-Likeness 0.04

Activity Summary

EC50 9 meas. best 8.7
Ki 3 meas. best 8.77
IC50 1 meas. best 6.0

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Unchecked
CHEMBL612545
 Ki 8.77 8.77 1.7 1
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.7 8.3656 2.0 9
Protease
CHEMBL2366517
 IC50 6.0 6.0 1000.0 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Unchecked Ki = 1.7 nM 8.77 Inhibition of HIV1 protease PR20 mutant expressed in Escherichia coli BL21 (DE3)... 26010498
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 = 2.7 nM 8.57 Antiviral activity against wild type HIV1 ERS104pre infected in human PBMC cells... 26799988
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 LAI infected in human MT2 cells by MTT assay 26010498
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against HIV1 LAI infected in human MT2 cells assessed as inhi... 26799988
Human immunodeficiency virus 1 EC50 = 3.0 nM 8.52 Antiviral activity against multidrug-resistant HIV1-MM infected in phytohemagglu... 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 = 11.0 nM 7.96 Antiviral activity against multidrug-resistant HIV1-B infected in phytohemagglut... 26799988
Human immunodeficiency virus 1 EC50 = 20.0 nM 7.7 Antiviral activity against multidrug-resistant HIV1-JSL infected in phytohemaggl... 26799988
Protease IC50 = 1000.0 nM 6.0 Inhibition of N-terminal autoprocessing of transframe region-comprising wild typ... 26010498

Literature References

PubMed DOI Target Context # Activities
26799988 10.1021/acs.jmedchem.5b01697 Human immunodeficiency virus 1 14
26010498 10.1021/acs.jmedchem.5b00474 Unchecked 4
26010498 10.1021/acs.jmedchem.5b00474 Protease 2
26799988 10.1021/acs.jmedchem.5b01697 ADMET 2
26799988 10.1021/acs.jmedchem.5b01697 No relevant target 2
26010498 10.1021/acs.jmedchem.5b00474 Human immunodeficiency virus 1 1
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