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Compound Detail

CHEMBL4167605

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C=C(C)[C@@H]1CC[C@]2(NCCN3CCS(=O)(=O)CC3)CC[C@]3(C)[C@H](CC[C@@H]4[C@@]5(C)CC=C(c6ccc(C(=O)O)c(F)c6)C(C)(C)[C@@H]5CC[C@]43C)[C@@H]12
ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID CHEMBL4167605
Phase Preclinical
Structure Type MOL
InChI Key GUGJFDYYKQWAFY-RLSSSYFUSA-N
2
Targets
8
Activities
1
Assay Types
4
PK Parameters
7
Publications
0
Known Names

Molecular Properties

709.0
MW (Da)
8.25
ALogP
5
HBA
2
HBD
86.7
PSA (Ų)
0.28
QED
2
Ro5 Violations
7
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C42H61FN2O4S
MW 709.02
Aromatic Rings 1
Heavy Atoms 50
NP-Likeness 1.01

Activity Summary

EC50 8 meas. best 8.55

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Human immunodeficiency virus 1
CHEMBL378
 EC50 8.55 8.23 2.8 4
Unchecked
CHEMBL612545
 EC50 8.52 8.2325 3.0 4

Pharmacokinetic Data

Parameter Value Units Species
AUC 17215.01 ng.hr.mL-1 Rattus norvegicus
AUC 18051.65 ng.hr.mL-1 Rattus norvegicus
T1/2 2.0 hr Rattus norvegicus
T1/2 2.0 hr Homo sapiens

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Human immunodeficiency virus 1 EC50 = 2.8 nM 8.55 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Unchecked EC50 = 3.0 nM 8.52 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128
Unchecked EC50 = 3.0 nM 8.52 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-Pol protein harboring V370... 30891128
Human immunodeficiency virus 1 EC50 = 3.4 nM 8.47 Antiviral activity against HIV1 expressing gag V370A mutant infected in human MT... 30067361
Human immunodeficiency virus 1 EC50 = 9.7 nM 8.01 Antiviral activity against HIV1 expressing gag delta V370 mutant infected in hum... 30067361
Unchecked EC50 = 10.0 nM 8.0 Binding affinity to HIV-1 CA-SP1 cleavage site of Gag-pol protein harboring delt... 30891128
Human immunodeficiency virus 1 EC50 = 12.8 nM 7.89 Antiviral activity against wild type HIV1 infected in human MT2 cells after 4 to... 30067361
Unchecked EC50 = 13.0 nM 7.89 Binding affinity to wild type HIV-1 NL4-3 CA-SP1 cleavage site of Gag-Pol protei... 30891128

Literature References

PubMed DOI Target Context # Activities
30067361 10.1021/acs.jmedchem.8b00854 Human immunodeficiency virus 1 4
30891128 10.1021/acsmedchemlett.8b00656 Unchecked 4
30067361 10.1021/acs.jmedchem.8b00854 No relevant target 3
30067361 10.1021/acs.jmedchem.8b00854 ADMET 2
30067361 10.1021/acs.jmedchem.8b00854 MT2 1
30067361 10.1021/acs.jmedchem.8b00854 Rattus norvegicus 1
30891128 10.1021/acsmedchemlett.8b00656 ADMET 1

Data from ChEMBL 36 via Core Engine